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	hartrees
Energy at 0K	-323.304495
Energy at 298.15K	-323.313523
HF Energy	-322.991517
Nuclear repulsion energy	240.480693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3009	27.60
2	A	3158	2998	39.32
3	A	3148	2988	22.69
4	A	3121	2963	15.39
5	A	3090	2933	27.96
6	A	3085	2928	21.46
7	A	3078	2922	16.70
8	A	1711	1624	204.81
9	A	1558	1479	7.24
10	A	1551	1472	6.64
11	A	1536	1458	1.74
12	A	1530	1452	2.22
13	A	1464	1389	5.76
14	A	1432	1359	16.83
15	A	1415	1343	6.98
16	A	1333	1265	1.43
17	A	1314	1247	8.86
18	A	1213	1152	7.46
19	A	1140	1082	6.05
20	A	1099	1043	24.67
21	A	1015	963	14.14
22	A	951	902	53.85
23	A	892	847	3.21
24	A	837	795	304.17
25	A	791	750	84.99
26	A	600	570	41.39
27	A	455	431	11.40
28	A	382	363	2.94
29	A	286	271	1.32
30	A	249	237	1.04
31	A	186	177	0.40
32	A	111	106	0.93
33	A	61	58	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.530	-2.101	0.104
N2	-1.527	0.160	0.427
O3	-2.501	0.504	-0.156
O4	-0.617	-0.510	-0.456
C5	1.801	-0.356	-0.174
H6	1.966	-0.583	-1.233
H7	2.625	-0.824	0.379
C8	0.510	-1.023	0.286
H9	0.327	-0.848	1.351
H10	2.772	1.587	-0.245
H11	1.645	1.400	1.105
H12	1.029	1.641	-0.535
C13	1.812	1.156	0.051

	H1	N2	O3	O4	C5	H6	H7	C8	H9	H10	H11	H12	C13
H1		3.0733	4.0052	2.0399	2.1762	2.4804	2.4681	1.0933	1.7790	4.3294	3.8075	3.8288	3.5000
N2	3.0733		1.1866	1.4335	3.4212	3.9379	4.2666	2.3589	2.3031	4.5787	3.4722	3.1069	3.5044
O3	4.0052	1.1866		2.1605	4.3879	4.7223	5.3221	3.4046	3.4779	5.3839	4.4253	3.7284	4.3672
O4	2.0399	1.4335	2.1605		2.4395	2.6985	3.3620	1.4430	2.0662	3.9903	3.3462	2.7095	2.9882
C5	2.1762	3.4212	4.3879	2.4395		1.0949	1.0965	1.5247	2.1777	2.1731	2.1782	2.1720	1.5288
H6	2.4804	3.9379	4.7223	2.6985	1.0949		1.7574	2.1496	3.0713	2.5166	3.0821	2.5126	2.1667
H7	2.4681	4.2666	5.3221	3.3620	1.0965	1.7574		2.1265	2.4951	2.4945	2.5362	3.0756	2.1651
C8	1.0933	2.3589	3.4046	1.4430	1.5247	2.1496	2.1265		1.0948	3.4942	2.7980	2.8357	2.5491
H9	1.7790	2.3031	3.4779	2.0662	2.1777	3.0713	2.4951	1.0948		3.8016	2.6174	3.2011	2.8128
H10	4.3294	4.5787	5.3839	3.9903	2.1731	2.5166	2.4945	3.4942	3.8016		1.7681	1.7677	1.0928
H11	3.8075	3.4722	4.4253	3.3462	2.1782	3.0821	2.5362	2.7980	2.6174	1.7681		1.7684	1.0948
H12	3.8288	3.1069	3.7284	2.7095	2.1720	2.5126	3.0756	2.8357	3.2011	1.7677	1.7684		1.0918
C13	3.5000	3.5044	4.3672	2.9882	1.5288	2.1667	2.1651	2.5491	2.8128	1.0928	1.0948	1.0918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	135.351	C1	C2	H10	65.510
C1	C2	H11	70.841	C2	C1	H7	100.127
C2	C1	H8	40.947	C2	C1	H9	48.080
C2	C3	O4	38.353	C2	C3	H12	50.262
C2	C3	H13	37.706	C3	C2	H10	127.491
C3	C2	H11	137.950	C3	O4	N5	145.002
O4	C3	H12	45.822	O4	C3	H13	38.293
O4	N5	O6	91.415	H7	C1	H8	59.180
H7	C1	H9	69.810	H8	C1	H9	35.632
H10	C2	H11	19.916	H12	C3	H13	12.597

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

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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Number	Element	Mulliken
1	H	0.170
2	N	0.341
3	O	-0.259
4	O	-0.426
5	C	-0.290
6	H	0.167
7	H	0.152
8	C	-0.032
9	H	0.167
10	H	0.161
11	H	0.153
12	H	0.170
13	C	-0.472

	x	y	z
x	8.971	-1.203	-0.019
y	-1.203	6.495	0.004
z	-0.019	0.004	5.665

<r²>	195.479
(<r²>)^1/2	13.981

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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