CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-323.658479
Energy at 298.15K
HF Energy	-323.658479
Nuclear repulsion energy	235.655702

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3003	26.12
2	A'	3075	2941	29.20
3	A'	3058	2925	38.39
4	A'	3056	2923	4.78
5	A'	1777	1700	242.75
6	A'	1533	1467	15.56
7	A'	1518	1452	2.37
8	A'	1506	1441	2.29
9	A'	1440	1377	20.08
10	A'	1428	1366	1.80
11	A'	1350	1292	6.32
12	A'	1175	1124	7.44
13	A'	1097	1049	35.95
14	A'	1058	1012	2.27
15	A'	948	907	215.19
16	A'	888	849	406.69
17	A'	701	671	19.05
18	A'	406	388	0.19
19	A'	362	347	0.95
20	A'	163	156	0.53
21	A"	3134	2998	62.37
22	A"	3115	2980	0.83
23	A"	3098	2964	3.97
24	A"	1501	1436	7.90
25	A"	1338	1280	0.12
26	A"	1288	1232	0.60
27	A"	1198	1146	0.61
28	A"	911	871	0.97
29	A"	775	741	2.27
30	A"	224	214	0.38
31	A"	215	205	0.51
32	A"	107	102	1.45
33	A"	44i	42i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23269.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 22259.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/aug-cc-pVTZ

A	B	C
0.73082	0.04573	0.04409

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.934	2.178	0.000
C2	-1.508	0.716	0.000
C3	0.000	0.581	0.000
O4	0.317	-0.817	0.000
N5	1.663	-1.026	0.000
O6	1.945	-2.162	0.000
H7	-3.020	2.262	0.000
H8	-1.559	2.699	0.882
H9	-1.559	2.699	-0.882
H10	-1.908	0.206	-0.877
H11	-1.908	0.206	0.877
H12	0.434	1.047	0.886
H13	0.434	1.047	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5235	2.5086	3.7475	4.8178	5.8220	1.0888	1.0908	1.0908	2.1585	2.1585	2.7704	2.7704
C2	1.5235		1.5137	2.3834	3.6177	4.4953	2.1630	2.1710	2.1710	1.0907	1.0907	2.1601	2.1601
C3	2.5086	1.5137		1.4340	2.3128	3.3632	3.4564	2.7740	2.7740	2.1335	2.1335	1.0915	1.0915
O4	3.7475	2.3834	1.4340		1.3621	2.1120	4.5410	4.0822	4.0822	2.6018	2.6018	2.0680	2.0680
N5	4.8178	3.6177	2.3128	1.3621		1.1706	5.7224	5.0039	5.0039	3.8785	3.8785	2.5681	2.5681
O6	5.8220	4.4953	3.3632	2.1120	1.1706		6.6508	6.0576	6.0576	4.6078	4.6078	3.6567	3.6567
H7	1.0888	2.1630	3.4564	4.5410	5.7224	6.6508		1.7613	1.7613	2.4965	2.4965	3.7674	3.7674
H8	1.0908	2.1710	2.7740	4.0822	5.0039	6.0576	1.7613		1.7642	3.0709	2.5170	2.5889	3.1352
H9	1.0908	2.1710	2.7740	4.0822	5.0039	6.0576	1.7613	1.7642		2.5170	3.0709	3.1352	2.5889
H10	2.1585	1.0907	2.1335	2.6018	3.8785	4.6078	2.4965	3.0709	2.5170		1.7543	3.0503	2.4889
H11	2.1585	1.0907	2.1335	2.6018	3.8785	4.6078	2.4965	2.5170	3.0709	1.7543		2.4889	3.0503
H12	2.7704	2.1601	1.0915	2.0680	2.5681	3.6567	3.7674	2.5889	3.1352	3.0503	2.4889		1.7727
H13	2.7704	2.1601	1.0915	2.0680	2.5681	3.6567	3.7674	3.1352	2.5889	2.4889	3.0503	1.7727

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.376	C1	C2	H10	110.218
C1	C2	H11	110.218	C2	C1	H7	110.689
C2	C1	H8	111.214	C2	C1	H9	111.214
C2	C3	O4	107.877	C2	C3	H12	110.985
C2	C3	H13	110.985	C3	C2	H10	108.923
C3	C2	H11	108.923	C3	O4	N5	111.588
O4	C3	H12	109.184	O4	C3	H13	109.184
O4	N5	O6	112.783	H7	C1	H8	107.820
H7	C1	H9	107.820	H8	C1	H9	107.936
H10	C2	H11	107.070	H12	C3	H13	108.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.909
2	C	-0.274
3	C	-0.079
4	O	-0.350
5	N	0.160
6	O	-0.406
7	H	0.241
8	H	0.268
9	H	0.268
10	H	0.242
11	H	0.242
12	H	0.299
13	H	0.299

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.552	2.560	0.000	2.994
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.058	1.584	0.000
y	1.584	-39.886	0.000
z	0.000	0.000	-34.766

Traceless
	x	y	z
x	-0.732	1.584	0.000
y	1.584	-3.474	0.000
z	0.000	0.000	4.206

Polar
3z²-r²	8.412
x²-y²	1.828
xy	1.584
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.389	-2.076	0.000
y	-2.076	9.694	0.000
z	0.000	0.000	6.712

<r²> (average value of r²) Å²

<r²>	241.959
(<r²>)^1/2	15.555

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-323.659887
Energy at 298.15K	-323.669084
HF Energy	-323.659887
Nuclear repulsion energy	243.176959

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3000	28.12
2	A	3131	2995	36.36
3	A	3127	2991	21.10
4	A	3099	2964	10.77
5	A	3069	2936	26.45
6	A	3060	2927	17.42
7	A	3055	2923	18.32
8	A	1779	1702	248.09
9	A	1519	1453	10.78
10	A	1513	1447	5.96
11	A	1501	1436	5.33
12	A	1495	1430	1.98
13	A	1437	1375	6.61
14	A	1421	1359	9.52
15	A	1396	1336	1.33
16	A	1322	1265	6.59
17	A	1309	1252	12.27
18	A	1199	1147	10.99
19	A	1132	1083	12.99
20	A	1103	1055	27.38
21	A	1027	982	7.99
22	A	954	912	110.08
23	A	885	847	2.27
24	A	871	833	386.25
25	A	806	771	22.20
26	A	645	617	18.52
27	A	469	449	6.36
28	A	396	379	2.78
29	A	296	283	0.79
30	A	250	239	0.48
31	A	188	180	0.25
32	A	123	117	0.87
33	A	70	67	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23390.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 22375.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/aug-cc-pVTZ

A	B	C
0.25039	0.07023	0.05960

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.786	1.154	0.064
C2	1.766	-0.344	-0.205
C3	0.506	-1.021	0.294
O4	-0.636	-0.549	-0.429
N5	-1.511	0.139	0.423
O6	-2.430	0.545	-0.169
H7	2.711	1.601	-0.301
H8	1.709	1.361	1.132
H9	0.955	1.651	-0.436
H10	1.872	-0.537	-1.274
H11	2.613	-0.827	0.288
H12	0.550	-2.099	0.139
H13	0.344	-0.823	1.356

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5215	2.5342	3.0019	3.4689	4.2669	1.0892	1.0912	1.0898	2.1579	2.1580	3.4806	2.7672
C2	1.5215		1.5153	2.4217	3.3717	4.2898	2.1634	2.1672	2.1657	1.0914	1.0924	2.1631	2.1654
C3	2.5342	1.5153		1.4327	2.3305	3.3601	3.4765	2.7968	2.8064	2.1352	2.1157	1.0897	1.0918
O4	3.0019	2.4217	1.4327		1.4016	2.1171	3.9796	3.4037	2.7152	2.6468	3.3391	2.0330	2.0550
N5	3.4689	3.3717	2.3305	1.4016		1.1663	4.5258	3.5164	3.0180	3.8449	4.2378	3.0552	2.2881
O6	4.2669	4.2898	3.3601	2.1171	1.1663		5.2499	4.4150	3.5719	4.5721	5.2465	3.9955	3.4483
H7	1.0892	2.1634	3.4765	3.9796	4.5258	5.2499		1.7645	1.7613	2.4942	2.4996	4.3067	3.7705
H8	1.0912	2.1672	2.7968	3.4037	3.5164	4.4150	1.7645		1.7637	3.0691	2.5134	3.7814	2.5849
H9	1.0898	2.1657	2.8064	2.7152	3.0180	3.5719	1.7613	1.7637		2.5166	3.0680	3.8154	3.1151
H10	2.1579	1.0914	2.1352	2.6468	3.8449	4.5721	2.4942	3.0691	2.5166		1.7524	2.4866	3.0548
H11	2.1580	1.0924	2.1157	3.3391	4.2378	5.2465	2.4996	2.5134	3.0680	1.7524		2.4283	2.5079
H12	3.4806	2.1631	1.0897	2.0330	3.0552	3.9955	4.3067	3.7814	3.8154	2.4866	2.4283		1.7749
H13	2.7672	2.1654	1.0918	2.0550	2.2881	3.4483	3.7705	2.5849	3.1151	3.0548	2.5079	1.7749

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.129	C1	C2	H10	110.274
C1	C2	H11	110.216	C2	C1	H7	110.843
C2	C1	H8	111.025	C2	C1	H9	110.988
C2	C3	O4	110.436	C2	C3	H12	111.224
C2	C3	H13	111.278	C3	C2	H10	108.910
C3	C2	H11	107.338	C3	O4	N5	110.615
O4	C3	H12	106.619	O4	C3	H13	108.223
O4	N5	O6	110.731	H7	C1	H8	108.051
H7	C1	H9	107.863	H8	C1	H9	107.939
H10	C2	H11	106.733	H12	C3	H13	108.900

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.889
2	C	-0.314
3	C	-0.134
4	O	-0.330
5	N	0.226
6	O	-0.439
7	H	0.225
8	H	0.273
9	H	0.297
10	H	0.218
11	H	0.241
12	H	0.210
13	H	0.417

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.585	-0.892	0.722	2.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.787	0.420	-0.753
y	0.420	-35.004	-1.020
z	-0.753	-1.020	-36.995

Traceless
	x	y	z
x	-2.788	0.420	-0.753
y	0.420	2.887	-1.020
z	-0.753	-1.020	-0.100

Polar
3z²-r²	-0.199
x²-y²	-3.783
xy	0.420
xz	-0.753
yz	-1.020

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.123	-0.948	0.019
y	-0.948	8.079	0.034
z	0.019	0.034	7.127

<r²> (average value of r²) Å²

<r²>	191.145
(<r²>)^1/2	13.826

All results from a given calculation for C₃H₇ONO (Propyl nitrite)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H7ONO (Propyl nitrite)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)