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	hartrees
Energy at 0K	-323.726354
Energy at 298.15K	-323.735153
Nuclear repulsion energy	242.432477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3009	41.33
2	A	3111	3006	20.76
3	A	3110	3005	56.93
4	A	3102	2997	0.70
5	A	3048	2945	8.60
6	A	3042	2939	14.80
7	A	3037	2935	19.82
8	A	1765	1706	281.87
9	A	1527	1476	9.50
10	A	1512	1461	7.36
11	A	1504	1453	0.43
12	A	1498	1447	1.04
13	A	1434	1386	11.16
14	A	1418	1370	18.33
15	A	1386	1340	30.74
16	A	1376	1329	5.65
17	A	1213	1172	14.17
18	A	1167	1128	25.94
19	A	1160	1121	10.40
20	A	978	945	9.43
21	A	951	919	0.14
22	A	943	911	0.47
23	A	892	862	81.34
24	A	793	766	463.70
25	A	606	586	29.91
26	A	479	463	8.76
27	A	428	413	4.97
28	A	323	312	3.23
29	A	287	277	1.00
30	A	221	213	1.06
31	A	207	200	0.03
32	A	182	176	0.36
33	A	36	34	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-0.548	0.000	-1.359
C2	-0.814	-0.000	-0.297
H3	-2.519	-1.319	-0.490
H4	-1.785	-1.318	1.122
H5	-0.984	-2.158	-0.214
C6	-1.570	-1.275	0.052
H7	-2.518	1.320	-0.490
H8	-0.983	2.158	-0.214
H9	-1.784	1.318	1.123
C10	-1.569	1.276	0.052
O11	0.433	-0.000	0.443
O12	2.562	-0.000	0.154
N13	1.554	0.000	-0.441

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0950	2.5262	3.0702	2.4817	2.1592	2.5262	2.4815	3.0701	2.1592	2.0520	3.4586	2.2943
C2	1.0950		2.1644	2.1667	2.1660	1.5231	2.1644	2.1660	2.1666	1.5231	1.4504	3.4060	2.3727
H3	2.5262	2.1644		1.7716	1.7711	1.0935	2.6395	3.8115	3.1776	2.8159	3.3655	5.2887	4.2820
H4	3.0702	2.1667	1.7716		1.7699	1.0930	3.1773	3.8090	2.6359	2.8141	2.6681	4.6442	3.9153
H5	2.4817	2.1660	1.7711	1.7699		1.0921	3.8115	4.3156	3.8090	3.4932	2.6633	4.1667	3.3390
C6	2.1592	1.5231	1.0935	1.0930	1.0921		2.8159	3.4932	2.8142	2.5512	2.4068	4.3255	3.4104
H7	2.5262	2.1644	2.6395	3.1773	3.8115	2.8159		1.7711	1.7716	1.0934	3.3655	5.2884	4.2816
H8	2.4815	2.1660	3.8115	3.8090	4.3156	3.4932	1.7711		1.7699	1.0921	2.6634	4.1659	3.3381
H9	3.0701	2.1666	3.1776	2.6359	3.8090	2.8142	1.7716	1.7699		1.0930	2.6679	4.6435	3.9147
C10	2.1592	1.5231	2.8159	2.8141	3.4932	2.5512	1.0934	1.0921	1.0930		2.4068	4.3250	3.4098
O11	2.0520	1.4504	3.3655	2.6681	2.6633	2.4068	3.3655	2.6634	2.6679	2.4068		2.1479	1.4270
O12	3.4586	3.4060	5.2887	4.6442	4.1667	4.3255	5.2884	4.1659	4.6435	4.3250	2.1479		1.1700
N13	2.2943	2.3727	4.2820	3.9153	3.3390	3.4104	4.2816	3.3381	3.9147	3.4098	1.4270	1.1700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.045	H1	C2	C10	110.040
H1	C2	O11	106.610	C2	C6	H3	110.550
C2	C6	H4	110.754	C2	C6	H5	110.758
C2	C10	H7	110.551	C2	C10	H8	110.756
C2	C10	H9	110.751	C2	O11	N13	111.089
H3	C6	H4	108.241	H3	C6	H5	108.259
H4	C6	H5	108.186	C6	C2	C10	113.751
C6	C2	O11	108.054	H7	C10	H8	108.259
H7	C10	H9	108.244	H8	C10	H9	108.186
C10	C2	O11	108.053	O11	N13	O12	111.215

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)

using model chemistry: B3LYP/6-311G*

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	ESP
1	H	0.200	-0.151
2	C	-0.046	0.833
3	H	0.209	0.139
4	H	0.217	0.131
5	H	0.216	0.159
6	C	-0.596	-0.604
7	H	0.209	0.139
8	H	0.216	0.159
9	H	0.217	0.131
10	C	-0.596	-0.604
11	O	-0.274	-0.282
12	O	-0.167	-0.118
13	N	0.195	0.069

	x	y	z	Total
	-2.455	0.000	-0.832	2.592
CHELPG
AIM
ESP	-2.371	0.000	-0.909	2.539

	x	y	z
x	10.241	-0.000	0.008
y	-0.000	6.520	-0.000
z	0.008	-0.000	6.080

<r²>	193.373
(<r²>)^1/2	13.906

All results from a given calculation for CH3CH(CH3)ONO (Isopropyl nitrite)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)