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 HF/6-31G**

	hartrees
Energy at 0K	-321.752180
Energy at 298.15K	-321.761324
HF Energy	-321.752180
Nuclear repulsion energy	237.799979

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	2943	43.57
2	A'	3208	2896	61.87
3	A'	3203	2891	1.84
4	A'	3182	2872	25.97
5	A'	2013	1817	245.27
6	A'	1659	1497	9.95
7	A'	1639	1479	3.51
8	A'	1622	1464	0.80
9	A'	1571	1418	22.51
10	A'	1553	1402	6.77
11	A'	1460	1318	13.20
12	A'	1273	1149	17.35
13	A'	1199	1082	176.20
14	A'	1131	1021	475.14
15	A'	1114	1006	28.08
16	A'	981	885	2.61
17	A'	773	698	3.33
18	A'	443	400	2.05
19	A'	384	346	0.19
20	A'	172	155	0.92
21	A"	3269	2950	101.94
22	A"	3246	2930	5.77
23	A"	3230	2916	3.53
24	A"	1628	1470	6.24
25	A"	1436	1296	0.10
26	A"	1385	1250	0.82
27	A"	1297	1171	1.95
28	A"	970	876	1.37
29	A"	818	738	0.91
30	A"	252	227	0.02
31	A"	213	192	0.68
32	A"	111	100	2.86
33	A"	46	42	0.07

Unscaled Zero Point Vibrational Energy (zpe) 24870.7 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 22448.3 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 HF/6-31G**

A	B	C
0.74577	0.04640	0.04476

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.019	2.091	0.000
C2	-1.515	0.649	0.000
C3	0.000	0.581	0.000
O4	0.364	-0.795	0.000
N5	1.691	-0.957	0.000
O6	1.983	-2.076	0.000
H7	-3.103	2.117	0.000
H8	-1.677	2.631	0.878
H9	-1.677	2.631	-0.878
H10	-1.888	0.120	-0.872
H11	-1.888	0.120	0.872
H12	0.415	1.060	0.880
H13	0.415	1.060	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5278	2.5214	3.7425	4.8014	5.7780	1.0843	1.0863	1.0863	2.1590	2.1590	2.7859	2.7859
C2	1.5278		1.5165	2.3692	3.5853	4.4343	2.1628	2.1740	2.1740	1.0856	1.0856	2.1605	2.1605
C3	2.5214	1.5165		1.4231	2.2855	3.3157	3.4625	2.7901	2.7901	2.1297	2.1297	1.0846	1.0846
O4	3.7425	2.3692	1.4231		1.3369	2.0652	4.5273	4.0829	4.0829	2.5819	2.5819	2.0540	2.0540
N5	4.8014	3.5853	2.2855	1.3369		1.1567	5.6947	4.9983	4.9983	3.8373	3.8373	2.5441	2.5441
O6	5.7780	4.4343	3.3157	2.0652	1.1567		6.5919	6.0268	6.0268	4.5353	4.5353	3.6156	3.6156
H7	1.0843	2.1628	3.4625	4.5273	5.6947	6.5919		1.7523	1.7523	2.4948	2.4948	3.7771	3.7771
H8	1.0863	2.1740	2.7901	4.0829	4.9983	6.0268	1.7523		1.7560	3.0677	2.5195	2.6154	3.1515
H9	1.0863	2.1740	2.7901	4.0829	4.9983	6.0268	1.7523	1.7560		2.5195	3.0677	3.1515	2.6154
H10	2.1590	1.0856	2.1297	2.5819	3.8373	4.5353	2.4948	3.0677	2.5195		1.7442	3.0421	2.4868
H11	2.1590	1.0856	2.1297	2.5819	3.8373	4.5353	2.4948	2.5195	3.0677	1.7442		2.4868	3.0421
H12	2.7859	2.1605	1.0846	2.0540	2.5441	3.6156	3.7771	2.6154	3.1515	3.0421	2.4868		1.7604
H13	2.7859	2.1605	1.0846	2.0540	2.5441	3.6156	3.7771	3.1515	2.6154	2.4868	3.0421	1.7604

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	111.834	C1	C2	H10	110.252
C1	C2	H11	110.252	C2	C1	H7	110.639
C2	C1	H8	111.416	C2	C1	H9	111.416
C2	C3	O4	107.362	C2	C3	H12	111.234
C2	C3	H13	111.234	C3	C2	H10	108.732
C3	C2	H11	108.732	C3	O4	N5	111.768
O4	C3	H12	109.243	O4	C3	H13	109.243
O4	N5	O6	111.625	H7	C1	H8	107.670
H7	C1	H9	107.670	H8	C1	H9	107.859
H10	C2	H11	106.893	H12	C3	H13	108.490

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.245
3	C	0.116
4	O	-0.510
5	N	0.420
6	O	-0.319
7	H	0.129
8	H	0.118
9	H	0.118
10	H	0.136
11	H	0.136
12	H	0.126
13	H	0.126

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

	x	y	z	Total
	-1.622	2.829	0.000	3.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.445	2.355	0.000
y	2.355	-40.330	0.000
z	0.000	0.000	-34.763

Traceless
	x	y	z
x	-0.899	2.355	0.000
y	2.355	-3.726	0.000
z	0.000	0.000	4.625

Polar
3z²-r²	9.250
x²-y²	1.885
xy	2.355
xz	0.000
yz	0.000

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

	x	y	z
x	7.209	-1.682	0.000
y	-1.682	7.453	0.000
z	0.000	0.000	5.337

<r²> (average value of r²) Å²

<r²>	239.076
(<r²>)^1/2	15.462

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-321.752279
Energy at 298.15K	-321.761528
HF Energy	-321.752279
Nuclear repulsion energy	242.059025

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2956	42.86
2	A	3265	2947	64.86
3	A	3251	2934	44.76
4	A	3230	2915	19.21
5	A	3211	2899	31.82
6	A	3192	2881	15.55
7	A	3185	2875	35.29
8	A	2012	1816	239.08
9	A	1656	1495	6.76
10	A	1636	1477	8.04
11	A	1624	1466	6.77
12	A	1611	1454	1.49
13	A	1559	1407	21.28
14	A	1554	1402	12.04
15	A	1507	1360	4.26
16	A	1424	1285	2.15
17	A	1387	1252	3.42
18	A	1295	1169	19.08
19	A	1256	1134	17.33
20	A	1184	1069	176.21
21	A	1130	1020	464.17
22	A	1102	994	7.29
23	A	1001	904	1.37
24	A	945	853	0.05
25	A	856	773	5.77
26	A	714	644	2.07
27	A	519	469	0.77
28	A	358	323	0.65
29	A	291	263	0.41
30	A	211	191	0.64
31	A	193	174	0.29
32	A	124	112	2.21
33	A	39	36	0.56

Unscaled Zero Point Vibrational Energy (zpe) 24899.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 22474.2 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 HF/6-31G**

A	B	C
0.34726	0.05862	0.05337

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

Geometric Data calculated at HF/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.191	-0.905	0.180
C2	-1.730	0.463	-0.320
C3	-0.379	0.889	0.225
O4	0.591	-0.034	-0.268
N5	1.778	0.198	0.303
O6	2.521	-0.560	-0.146
H7	-3.167	-1.152	-0.222
H8	-2.266	-0.920	1.264
H9	-1.498	-1.682	-0.119
H10	-1.685	0.470	-1.405
H11	-2.449	1.226	-0.030
H12	-0.109	1.882	-0.113
H13	-0.360	0.869	1.308

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5280	2.5500	2.9488	4.1208	4.7357	1.0848	1.0864	1.0830	2.1586	2.1571	3.4909	2.7876
C2	1.5280		1.5177	2.3742	3.5729	4.3763	2.1642	2.1701	2.1676	1.0858	1.0873	2.1641	2.1660
C3	2.5500	1.5177		1.4266	2.2664	3.2633	3.4841	2.8131	2.8253	2.1299	2.1122	1.0830	1.0835
O4	2.9488	2.3742	1.4266		1.3378	2.0045	3.9210	3.3606	2.6651	2.5936	3.2989	2.0462	2.0503
N5	4.1208	3.5729	2.2664	1.3378		1.1530	5.1529	4.3043	3.8008	3.8711	4.3625	2.5637	2.4558
O6	4.7357	4.3763	3.2633	2.0045	1.1530		5.7196	5.0038	4.1732	4.5099	5.2824	3.5898	3.5300
H7	1.0848	2.1642	3.4841	3.9210	5.1529	5.7196		1.7534	1.7544	2.4952	2.4917	4.3091	3.7823
H8	1.0864	2.1701	2.8131	3.3606	4.3043	5.0038	1.7534		1.7557	3.0647	2.5124	3.7945	2.6146
H9	1.0830	2.1676	2.8253	2.6651	3.8008	4.1732	1.7544	1.7557		2.5147	3.0612	3.8256	3.1370
H10	2.1586	1.0858	2.1299	2.5936	3.8711	4.5099	2.4952	3.0647	2.5147		1.7449	2.4793	3.0452
H11	2.1571	1.0873	2.1122	3.2989	4.3625	5.2824	2.4917	2.5124	3.0612	1.7449		2.4309	2.5057
H12	3.4909	2.1641	1.0830	2.0462	2.5637	3.5898	4.3091	3.7945	3.8256	2.4793	2.4309		1.7625
H13	2.7876	2.1660	1.0835	2.0503	2.4558	3.5300	3.7823	2.6146	3.1370	3.0452	2.5057	1.7625

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	113.701	C1	C2	H10	110.200
C1	C2	H11	109.989	C2	C1	H7	110.703
C2	C1	H8	111.078	C2	C1	H9	111.088
C2	C3	O4	107.443	C2	C3	H12	111.539
C2	C3	H13	111.664	C3	C2	H10	108.655
C3	C2	H11	107.199	C3	O4	N5	110.095
O4	C3	H12	108.461	O4	C3	H13	108.758
O4	N5	O6	106.946	H7	C1	H8	107.720
H7	C1	H9	108.061	H8	C1	H9	108.056
H10	C2	H11	106.829	H12	C3	H13	108.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	C	-0.246
3	C	0.099
4	O	-0.502
5	N	0.419
6	O	-0.319
7	H	0.121
8	H	0.111
9	H	0.142
10	H	0.137
11	H	0.123
12	H	0.130
13	H	0.128

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

	x	y	z	Total
	-2.644	1.531	0.637	3.121
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.376	0.890	0.279
y	0.890	-35.490	-0.725
z	0.279	-0.725	-35.966

Traceless
	x	y	z
x	-4.648	0.890	0.279
y	0.890	2.681	-0.725
z	0.279	-0.725	1.968

Polar
3z²-r²	3.936
x²-y²	-4.886
xy	0.890
xz	0.279
yz	-0.725

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

	x	y	z
x	8.356	-0.648	-0.092
y	-0.648	6.059	0.128
z	-0.092	0.128	5.470

<r²> (average value of r²) Å²

<r²>	208.419
(<r²>)^1/2	14.437

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

using model chemistry: HF/6-31G**

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: HF/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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