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 mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-323.576631
Energy at 298.15K
HF Energy	-323.576631
Nuclear repulsion energy	235.019987

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3024	21.57
2	A'	3073	2945	27.15
3	A'	3061	2933	31.17
4	A'	3052	2925	15.63
5	A'	1814	1738	233.42
6	A'	1499	1437	12.37
7	A'	1488	1426	1.44
8	A'	1474	1413	1.69
9	A'	1415	1356	9.86
10	A'	1404	1346	9.93
11	A'	1319	1264	12.95
12	A'	1174	1125	7.37
13	A'	1106	1060	35.65
14	A'	1072	1027	5.43
15	A'	944	905	183.05
16	A'	883	846	351.57
17	A'	685	656	31.09
18	A'	395	379	0.07
19	A'	355	340	0.94
20	A'	155	149	0.41
21	A"	3145	3013	51.17
22	A"	3122	2992	10.85
23	A"	3101	2971	6.16
24	A"	1479	1417	7.84
25	A"	1312	1257	0.05
26	A"	1259	1206	0.64
27	A"	1176	1127	0.62
28	A"	891	853	1.30
29	A"	766	734	3.21
30	A"	243	233	0.00
31	A"	217	208	0.60
32	A"	101	97	1.47
33	A"	64i	62i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23134.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 22169.7 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 mPW1PW91/cc-pVDZ

A	B	C
0.72535	0.04560	0.04397

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.933	2.184	0.000
C2	-1.505	0.723	0.000
C3	0.000	0.573	0.000
O4	0.299	-0.828	0.000
N5	1.681	-1.021	0.000
O6	1.943	-2.163	0.000
H7	-3.028	2.273	0.000
H8	-1.557	2.715	0.888
H9	-1.557	2.715	-0.888
H10	-1.912	0.204	-0.882
H11	-1.912	0.204	0.882
H12	0.446	1.042	0.892
H13	0.446	1.042	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5218	2.5159	3.7480	4.8302	5.8238	1.0984	1.1008	1.1008	2.1676	2.1676	2.7857	2.7857
C2	1.5218		1.5126	2.3788	3.6325	4.4966	2.1728	2.1811	2.1811	1.1013	1.1013	2.1692	2.1692
C3	2.5159	1.5126		1.4322	2.3168	3.3559	3.4723	2.7926	2.7926	2.1374	2.1374	1.1020	1.1020
O4	3.7480	2.3788	1.4322		1.3961	2.1183	4.5475	4.0962	4.0962	2.5936	2.5936	2.0765	2.0765
N5	4.8302	3.6325	2.3168	1.3961		1.1720	5.7468	5.0229	5.0229	3.8970	3.8970	2.5642	2.5642
O6	5.8238	4.4966	3.3559	2.1183	1.1720		6.6624	6.0688	6.0688	4.6083	4.6083	3.6479	3.6479
H7	1.0984	2.1728	3.4723	4.5475	5.7468	6.6624		1.7736	1.7736	2.5113	2.5113	3.7922	3.7922
H8	1.1008	2.1811	2.7926	4.0962	5.0229	6.0688	1.7736		1.7761	3.0924	2.5359	2.6099	3.1592
H9	1.1008	2.1811	2.7926	4.0962	5.0229	6.0688	1.7736	1.7761		2.5359	3.0924	3.1592	2.6099
H10	2.1676	1.1013	2.1374	2.5936	3.8970	4.6083	2.5113	3.0924	2.5359		1.7636	3.0674	2.5025
H11	2.1676	1.1013	2.1374	2.5936	3.8970	4.6083	2.5113	2.5359	3.0924	1.7636		2.5025	3.0674
H12	2.7857	2.1692	1.1020	2.0765	2.5642	3.6479	3.7922	2.6099	3.1592	3.0674	2.5025		1.7840
H13	2.7857	2.1692	1.1020	2.0765	2.5642	3.6479	3.7922	3.1592	2.6099	2.5025	3.0674	1.7840

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	112.014	C1	C2	H10	110.426
C1	C2	H11	110.426	C2	C1	H7	111.005
C2	C1	H8	111.526	C2	C1	H9	111.526
C2	C3	O4	107.728	C2	C3	H12	111.151
C2	C3	H13	111.151	C3	C2	H10	108.696
C3	C2	H11	108.696	C3	O4	N5	109.991
O4	C3	H12	109.357	O4	C3	H13	109.357
O4	N5	O6	110.843	H7	C1	H8	107.510
H7	C1	H9	107.510	H8	C1	H9	107.558
H10	C2	H11	106.400	H12	C3	H13	108.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.098
2	C	-0.121
3	C	0.129
4	O	-0.263
5	N	0.165
6	O	-0.155
7	H	0.050
8	H	0.048
9	H	0.048
10	H	0.052
11	H	0.052
12	H	0.047
13	H	0.047

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

	x	y	z	Total
	-1.353	2.361	0.000	2.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.429	1.576	0.000
y	1.576	-39.103	0.000
z	0.000	0.000	-34.395

Traceless
	x	y	z
x	-0.680	1.576	0.000
y	1.576	-3.191	0.000
z	0.000	0.000	3.872

Polar
3z²-r²	7.743
x²-y²	1.674
xy	1.576
xz	0.000
yz	0.000

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

	x	y	z
x	8.058	-2.143	0.000
y	-2.143	8.305	0.000
z	0.000	0.000	5.507

<r²> (average value of r²) Å²

<r²>	242.337
(<r²>)^1/2	15.567

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-323.578768
Energy at 298.15K	-323.587830
HF Energy	-323.578768
Nuclear repulsion energy	241.968107

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3027	20.66
2	A	3148	3017	30.41
3	A	3129	2998	21.50
4	A	3108	2978	14.31
5	A	3067	2939	27.59
6	A	3063	2936	27.17
7	A	3061	2934	11.84
8	A	1822	1746	250.80
9	A	1485	1423	7.38
10	A	1478	1416	10.18
11	A	1465	1404	1.17
12	A	1457	1396	2.73
13	A	1408	1350	6.78
14	A	1400	1341	9.78
15	A	1368	1311	2.64
16	A	1303	1248	2.61
17	A	1285	1231	11.96
18	A	1185	1135	9.62
19	A	1124	1077	16.44
20	A	1115	1068	24.12
21	A	1021	978	7.92
22	A	938	899	127.97
23	A	895	858	1.61
24	A	862	826	324.54
25	A	785	752	17.99
26	A	629	603	30.58
27	A	458	439	5.98
28	A	387	370	2.69
29	A	287	275	0.65
30	A	243	233	0.80
31	A	185	177	0.57
32	A	109	105	0.96
33	A	57	54	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23241.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 22272.3 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 mPW1PW91/cc-pVDZ

A	B	C
0.25870	0.06781	0.05844

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.186	-0.917	0.182
C2	-1.752	0.459	-0.311
C3	-0.401	0.891	0.221
O4	0.575	-0.030	-0.291
N5	1.790	0.204	0.315
O6	2.564	-0.555	-0.143
H7	-3.173	-1.185	-0.222
H8	-2.253	-0.941	1.280
H9	-1.468	-1.687	-0.131
H10	-1.718	0.478	-1.411
H11	-2.484	1.223	-0.004
H12	-0.139	1.905	-0.116
H13	-0.371	0.862	1.321

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5244	2.5407	2.9386	4.1330	4.7750	1.0990	1.1008	1.0984	2.1680	2.1687	3.4990	2.7856
C2	1.5244		1.5145	2.3786	3.6057	4.4369	2.1746	2.1775	2.1722	1.1012	1.1018	2.1752	2.1756
C3	2.5407	1.5145		1.4369	2.2980	3.3190	3.4908	2.8119	2.8119	2.1373	2.1212	1.1002	1.1010
O4	2.9386	2.3786	1.4369		1.3771	2.0620	3.9227	3.3612	2.6355	2.6024	3.3189	2.0702	2.0716
N5	4.1330	3.6057	2.2980	1.3771		1.1770	5.1811	4.3112	3.7931	3.9189	4.4052	2.6070	2.4726
O6	4.7750	4.4369	3.3190	2.0620	1.1770		5.7719	5.0375	4.1880	4.5839	5.3541	3.6546	3.5728
H7	1.0990	2.1746	3.4908	3.9227	5.1811	5.7719		1.7777	1.7795	2.5090	2.5141	4.3317	3.7976
H8	1.1008	2.1775	2.8119	3.3612	4.3112	5.0375	1.7777		1.7788	3.0889	2.5270	3.8103	2.6071
H9	1.0984	2.1722	2.8119	2.6355	3.7931	4.1880	1.7795	1.7788		2.5269	3.0851	3.8299	3.1325
H10	2.1680	1.1012	2.1373	2.6024	3.9189	4.5839	2.5090	3.0889	2.5269		1.7675	2.4919	3.0706
H11	2.1687	1.1018	2.1212	3.3189	4.4052	5.3541	2.5141	2.5270	3.0851	1.7675		2.4451	2.5202
H12	3.4990	2.1752	1.1002	2.0702	2.6070	3.6546	4.3317	3.8103	3.8299	2.4919	2.4451		1.7904
H13	2.7856	2.1756	1.1010	2.0716	2.4726	3.5728	3.7976	2.6071	3.1325	3.0706	2.5202	1.7904

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	113.449	C1	C2	H10	110.278
C1	C2	H11	110.299	C2	C1	H7	110.932
C2	C1	H8	111.060	C2	C1	H9	110.776
C2	C3	O4	107.369	C2	C3	H12	111.607
C2	C3	H13	111.589	C3	C2	H10	108.560
C3	C2	H11	107.283	C3	O4	N5	109.478
O4	C3	H12	108.639	O4	C3	H13	108.702
O4	N5	O6	107.416	H7	C1	H8	107.824
H7	C1	H9	108.152	H8	C1	H9	107.968
H10	C2	H11	106.705	H12	C3	H13	108.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	-0.115
3	C	0.113
4	O	-0.248
5	N	0.161
6	O	-0.150
7	H	0.047
8	H	0.046
9	H	0.052
10	H	0.053
11	H	0.042
12	H	0.051
13	H	0.042

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

	x	y	z	Total
	2.265	-0.839	0.723	2.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.187	0.520	-0.650
y	0.520	-34.513	-0.743
z	-0.650	-0.743	-36.596

Traceless
	x	y	z
x	-2.633	0.520	-0.650
y	0.520	2.879	-0.743
z	-0.650	-0.743	-0.246

Polar
3z²-r²	-0.492
x²-y²	-3.674
xy	0.520
xz	-0.650
yz	-0.743

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

	x	y	z
x	9.045	-1.082	0.004
y	-1.082	6.759	-0.040
z	0.004	-0.040	5.839

<r²> (average value of r²) Å²

<r²>	194.195
(<r²>)^1/2	13.935

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

using model chemistry: mPW1PW91/cc-pVDZ

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: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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