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	hartrees
Energy at 0K	-323.277519
Energy at 298.15K	-323.286178
Nuclear repulsion energy	240.241785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3029	22.26
2	A	3078	3028	14.85
3	A	3073	3022	40.32
4	A	3067	3017	0.26
5	A	2994	2945	13.53
6	A	2991	2941	15.35
7	A	2974	2925	13.95
8	A	1716	1688	271.90
9	A	1490	1465	6.95
10	A	1476	1451	7.30
11	A	1467	1443	0.36
12	A	1462	1438	0.64
13	A	1391	1368	5.98
14	A	1377	1354	16.52
15	A	1334	1312	6.32
16	A	1331	1309	30.13
17	A	1179	1159	10.70
18	A	1137	1118	8.96
19	A	1135	1116	30.57
20	A	942	927	5.79
21	A	926	911	0.01
22	A	915	900	1.17
23	A	876	861	58.62
24	A	766	753	331.50
25	A	563	554	37.37
26	A	459	452	11.71
27	A	418	411	4.03
28	A	308	303	3.28
29	A	276	271	1.11
30	A	213	210	1.65
31	A	209	206	0.03
32	A	186	183	0.14
33	A	53	52	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	0.534	0.000	-1.365
C2	0.817	0.000	-0.295
H3	2.529	1.319	-0.515
H4	1.815	1.316	1.125
H5	0.985	2.170	-0.210
C6	1.581	1.279	0.047
H7	2.530	-1.319	-0.514
H8	0.986	-2.170	-0.211
H9	1.814	-1.316	1.125
C10	1.581	-1.278	0.047
O11	-0.423	-0.000	0.464
O12	-2.590	-0.000	0.153
N13	-1.566	0.000	-0.452

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1073	2.5385	3.0937	2.4990	2.1735	2.5392	2.4990	3.0937	2.1737	2.0647	3.4734	2.2902
C2	1.1073		2.1731	2.1777	2.1778	1.5281	2.1732	2.1778	2.1776	1.5281	1.4535	3.4359	2.3880
H3	2.5385	2.1731		1.7884	1.7892	1.1035	2.6381	3.8274	3.1853	2.8222	3.3789	5.3286	4.3031
H4	3.0937	2.1777	1.7884		1.7885	1.1033	3.1838	3.8235	2.6317	2.8188	2.6791	4.6991	3.9559
H5	2.4990	2.1778	1.7892	1.7885		1.1022	3.8273	4.3393	3.8234	3.5086	2.6730	4.1975	3.3575
C6	2.1735	1.5281	1.1035	1.1033	1.1022		2.8217	3.5086	2.8191	2.5570	2.4132	4.3635	3.4329
H7	2.5392	2.1732	2.6381	3.1838	3.8273	2.8217		1.7892	1.7883	1.1035	3.3788	5.3290	4.3038
H8	2.4990	2.1778	3.8274	3.8235	4.3393	3.5086	1.7892		1.7885	1.1022	2.6733	4.1982	3.3585
H9	3.0937	2.1776	3.1853	2.6317	3.8234	2.8191	1.7883	1.7885		1.1033	2.6783	4.6983	3.9556
C10	2.1737	1.5281	2.8222	2.8188	3.5086	2.5570	1.1035	1.1022	1.1033		2.4131	4.3635	3.4333
O11	2.0647	1.4535	3.3789	2.6791	2.6730	2.4132	3.3788	2.6733	2.6783	2.4131		2.1892	1.4650
O12	3.4734	3.4359	5.3286	4.6991	4.1975	4.3635	5.3290	4.1982	4.6983	4.3635	2.1892		1.1892
N13	2.2902	2.3880	4.3031	3.9559	3.3575	3.4329	4.3038	3.3585	3.9556	3.4333	1.4650	1.1892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.102	H1	C2	C10	110.117
H1	C2	O11	106.686	C2	C6	H3	110.295
C2	C6	H4	110.665	C2	C6	H5	110.744
C2	C10	H7	110.300	C2	C10	H8	110.747
C2	C10	H9	110.655	C2	O11	N13	109.817
H3	C6	H4	108.268	H3	C6	H5	108.419
H4	C6	H5	108.369	C6	C2	C10	113.580
C6	C2	O11	108.044	H7	C10	H8	108.423
H7	C10	H9	108.263	H8	C10	H9	108.373
C10	C2	O11	108.036	O11	N13	O12	110.714

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	H	0.158
2	C	0.083
3	H	0.164
4	H	0.173
5	H	0.173
6	C	-0.485
7	H	0.164
8	H	0.173
9	H	0.173
10	C	-0.485
11	O	-0.319
12	O	-0.212
13	N	0.240

	x	y	z	Total
	2.358	0.000	-0.672	2.452
CHELPG
AIM
ESP

	x	y	z
x	10.493	0.000	0.033
y	0.000	6.261	-0.000
z	0.033	-0.000	5.877

<r²>	195.397
(<r²>)^1/2	13.978

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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