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	hartrees
Energy at 0K	-323.540289
Energy at 298.15K	-323.549238
HF Energy	-323.540289
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3005	42.31
2	A	3166	3003	26.41
3	A	3164	3001	13.97
4	A	3162	2999	0.06
5	A	3093	2934	9.36
6	A	3081	2923	9.61
7	A	3079	2920	17.54
8	A	1805	1712	231.34
9	A	1544	1464	8.27
10	A	1535	1456	6.68
11	A	1524	1445	1.00
12	A	1519	1441	0.08
13	A	1454	1379	15.94
14	A	1442	1367	20.20
15	A	1399	1327	33.62
16	A	1388	1317	3.68
17	A	1231	1168	19.96
18	A	1198	1136	27.56
19	A	1183	1122	9.11
20	A	1010	958	10.29
21	A	964	914	0.00
22	A	950	901	1.59
23	A	950	901	494.76
24	A	892	846	79.97
25	A	643	609	1.78
26	A	502	476	0.48
27	A	436	414	4.25
28	A	333	316	0.39
29	A	299	284	0.81
30	A	243	231	0.77
31	A	235	223	0.02
32	A	183	174	0.42
33	A	20	19	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	0.545	0.000	-1.365
C2	0.805	-0.000	-0.300
H3	2.512	1.312	-0.480
H4	1.763	1.308	1.131
H5	0.972	2.157	-0.213
C6	1.558	1.273	0.056
H7	2.512	-1.311	-0.480
H8	0.973	-2.157	-0.214
H9	1.764	-1.308	1.130
C10	1.558	-1.273	0.056
O11	-0.441	-0.000	0.433
O12	-2.541	-0.001	0.160
N13	-1.530	0.001	-0.446

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0959	2.5243	3.0697	2.4821	2.1600	2.5244	2.4821	3.0697	2.1601	2.0509	3.4423	2.2694
C2	1.0959		2.1602	2.1627	2.1651	1.5215	2.1602	2.1651	2.1626	1.5215	1.4460	3.3775	2.3394
H3	2.5243	2.1602		1.7759	1.7762	1.0947	2.6230	3.8040	3.1649	2.8067	3.3579	5.2595	4.2491
H4	3.0697	2.1627	1.7759		1.7754	1.0947	3.1647	3.7996	2.6160	2.8034	2.6567	4.6023	3.8781
H5	2.4821	2.1651	1.7762	1.7754		1.0937	3.8039	4.3137	3.7996	3.4900	2.6588	4.1396	3.3111
C6	2.1600	1.5215	1.0947	1.0947	1.0937		2.8066	3.4900	2.8035	2.5463	2.4002	4.2935	3.3772
H7	2.5244	2.1602	2.6230	3.1647	3.8039	2.8066		1.7762	1.7759	1.0947	3.3578	5.2596	4.2500
H8	2.4821	2.1651	3.8040	3.7996	4.3137	3.4900	1.7762		1.7754	1.0937	2.6588	4.1400	3.3129
H9	3.0697	2.1626	3.1649	2.6160	3.7996	2.8035	1.7759	1.7754		1.0947	2.6565	4.6023	3.8789
C10	2.1601	1.5215	2.8067	2.8034	3.4900	2.5463	1.0947	1.0937	1.0947		2.4001	4.2937	3.3782
O11	2.0509	1.4460	3.3579	2.6567	2.6588	2.4002	3.3578	2.6588	2.6565	2.4001		2.1176	1.3995
O12	3.4423	3.3775	5.2595	4.6023	4.1396	4.2935	5.2596	4.1400	4.6023	4.2937	2.1176		1.1788
N13	2.2694	2.3394	4.2491	3.8781	3.3111	3.3772	4.2500	3.3129	3.8789	3.3782	1.3995	1.1788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.168	H1	C2	C10	110.170
H1	C2	O11	106.767	C2	C6	H3	110.252
C2	C6	H4	110.443	C2	C6	H5	110.699
C2	C10	H7	110.252	C2	C10	H8	110.700
C2	C10	H9	110.443	C2	O11	N13	110.593
H3	C6	H4	108.419	H3	C6	H5	108.518
H4	C6	H5	108.442	C6	C2	C10	113.596
C6	C2	O11	107.933	H7	C10	H8	108.518
H7	C10	H9	108.418	H8	C10	H9	108.442
C10	C2	O11	107.928	O11	N13	O12	110.140

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

using model chemistry: wB97X-D/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	0.175
2	C	0.088
3	H	0.171
4	H	0.181
5	H	0.182
6	C	-0.500
7	H	0.171
8	H	0.182
9	H	0.181
10	C	-0.500
11	O	-0.359
12	O	-0.265
13	N	0.294

	x	y	z	Total
	2.831	0.001	-0.772	2.935
CHELPG
AIM
ESP

	x	y	z
x	9.476	-0.000	-0.049
y	-0.000	5.996	-0.000
z	-0.049	-0.000	5.692

<r²>	190.503
(<r²>)^1/2	13.802

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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