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	hartrees
Energy at 0K	-321.831164
Energy at 298.15K	-321.840483
Nuclear repulsion energy	247.900359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	2956	63.43
2	A	3248	2951	57.19
3	A	3242	2945	32.12
4	A	3236	2940	4.09
5	A	3210	2916	4.97
6	A	3176	2886	15.61
7	A	3169	2879	18.83
8	A	2008	1825	271.43
9	A	1626	1477	5.95
10	A	1612	1464	5.22
11	A	1603	1457	0.40
12	A	1599	1453	0.51
13	A	1551	1409	29.39
14	A	1543	1402	18.81
15	A	1514	1375	28.85
16	A	1484	1348	4.86
17	A	1314	1194	32.13
18	A	1293	1175	28.94
19	A	1243	1129	20.18
20	A	1121	1018	450.97
21	A	1094	994	193.73
22	A	1021	928	2.77
23	A	1010	918	0.33
24	A	941	855	0.19
25	A	705	641	4.98
26	A	524	476	0.82
27	A	477	434	4.65
28	A	355	323	0.10
29	A	301	273	0.49
30	A	244	221	0.39
31	A	231	209	0.05
32	A	170	154	1.11
33	A	82	75	0.44

Atom	x (Å)	y (Å)	z (Å)
H1	0.644	0.003	-1.398
C2	0.804	0.002	-0.326
H3	2.166	1.668	-0.334
H4	1.355	1.408	1.210
H5	0.481	2.128	-0.138
C6	1.227	1.389	0.133
H7	2.757	-0.885	-0.413
H8	1.442	-2.052	-0.292
H9	1.928	-1.126	1.123
C10	1.794	-1.085	0.047
O11	-0.435	-0.358	0.293
O12	-2.478	-0.133	0.160
N13	-1.489	0.134	-0.358

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0843	2.4947	3.0470	2.4762	2.1456	2.4943	2.4666	3.0460	2.1434	2.0374	3.4916	2.3766
C2	1.0843		2.1515	2.1536	2.1583	1.5198	2.1462	2.1517	2.1528	1.5169	1.4308	3.3208	2.2973
H3	2.4947	2.1515		1.7635	1.7581	1.0856	2.6215	3.7906	3.1603	2.8039	3.3556	5.0054	3.9638
H4	3.0470	2.1536	1.7635		1.7613	1.0854	3.1393	3.7731	2.5993	2.7855	2.6764	4.2626	3.4884
H5	2.4762	2.1583	1.7581	1.7613		1.0848	3.7860	4.2923	3.7782	3.4760	2.6836	3.7353	2.8110
C6	2.1456	1.5198	1.0856	1.0854	1.0848		2.7941	3.4737	2.7922	2.5391	2.4155	4.0048	3.0311
H7	2.4943	2.1462	2.6215	3.1393	3.7860	2.7941		1.7625	1.7619	1.0852	3.3107	5.3193	4.3665
H8	2.4666	2.1517	3.7906	3.7731	4.2923	3.4737	1.7625		1.7592	1.0840	2.5953	4.3881	3.6574
H9	3.0460	2.1528	3.1603	2.5993	3.7782	2.7922	1.7619	1.7592		1.0850	2.6196	4.6180	3.9313
C10	2.1434	1.5169	2.8039	2.7855	3.4760	2.5391	1.0852	1.0840	1.0850		2.3575	4.3785	3.5255
O11	2.0374	1.4308	3.3556	2.6764	2.6836	2.4155	3.3107	2.5953	2.6196	2.3575		2.0598	1.3327
O12	3.4916	3.3208	5.0054	4.2626	3.7353	4.0048	5.3193	4.3881	4.6180	4.3785	2.0598		1.1478
N13	2.3766	2.2973	3.9638	3.4884	2.8110	3.0311	4.3665	3.6574	3.9313	3.5255	1.3327	1.1478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.832	H1	C2	C10	109.859
H1	C2	O11	107.409	C2	C6	H3	110.219
C2	C6	H4	110.399	C2	C6	H5	110.816
C2	C10	H7	110.030	C2	C10	H8	110.546
C2	C10	H9	110.566	C2	O11	N13	112.416
H3	C6	H4	108.640	H3	C6	H5	108.196
H4	C6	H5	108.502	C6	C2	C10	113.472
C6	C2	O11	109.861	H7	C10	H8	108.685
H7	C10	H9	108.554	H8	C10	H9	108.402
C10	C2	O11	106.181	O11	N13	O12	112.066

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

using model chemistry: HF/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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Number	Element	Mulliken
1	H	0.104
2	C	0.051
3	H	0.094
4	H	0.102
5	H	0.103
6	C	-0.209
7	H	0.094
8	H	0.108
9	H	0.104
10	C	-0.219
11	O	-0.382
12	O	-0.274
13	N	0.324

	x	y	z	Total
	3.010	0.507	-0.909	3.185
CHELPG
AIM
ESP

	x	y	z
x	8.777	-0.001	-0.216
y	-0.001	6.153	-0.074
z	-0.216	-0.074	5.658

<r²>	185.340
(<r²>)^1/2	13.614

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

using model chemistry: HF/6-311G**

States and conformations

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