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	hartrees
Energy at 0K	-322.855447
Energy at 298.15K	-322.864349
HF Energy	-321.822520
Nuclear repulsion energy	243.183756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3022	23.11
2	A	3178	3020	13.46
3	A	3175	3017	38.25
4	A	3169	3011	0.23
5	A	3101	2946	8.90
6	A	3080	2926	10.24
7	A	3077	2924	14.18
8	A	1659	1577	154.78
9	A	1527	1451	6.79
10	A	1516	1440	6.76
11	A	1505	1430	0.57
12	A	1501	1426	0.26
13	A	1434	1363	21.08
14	A	1425	1354	23.08
15	A	1402	1332	28.56
16	A	1379	1310	2.72
17	A	1227	1166	18.99
18	A	1190	1131	25.11
19	A	1189	1130	8.17
20	A	1008	958	17.40
21	A	960	912	0.04
22	A	945	898	0.41
23	A	915	869	85.87
24	A	821	780	545.52
25	A	612	582	51.52
26	A	488	464	10.82
27	A	435	413	5.27
28	A	323	307	4.79
29	A	300	285	0.88
30	A	234	222	1.94
31	A	218	207	0.02
32	A	187	177	0.26
33	A	24	23	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-0.537	0.000	-1.361
C2	-0.804	-0.000	-0.298
H3	-2.510	-1.308	-0.496
H4	-1.775	-1.295	1.123
H5	-0.970	-2.150	-0.208
C6	-1.563	-1.270	0.051
H7	-2.508	1.311	-0.495
H8	-0.967	2.151	-0.207
H9	-1.774	1.296	1.124
C10	-1.561	1.271	0.051
O11	0.431	-0.001	0.448
O12	2.556	-0.000	0.150
N13	1.531	0.000	-0.441

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0960	2.5208	3.0634	2.4785	2.1586	2.5208	2.4783	3.0633	2.1585	2.0515	3.4422	2.2634
C2	1.0960		2.1589	2.1544	2.1587	1.5199	2.1589	2.1588	2.1544	1.5199	1.4425	3.3897	2.3392
H3	2.5208	2.1589		1.7780	1.7784	1.0941	2.6191	3.7984	3.1537	2.8018	3.3534	5.2716	4.2477
H4	3.0634	2.1544	1.7780		1.7756	1.0937	3.1537	3.7808	2.5904	2.7886	2.6449	4.6240	3.8799
H5	2.4785	2.1587	1.7784	1.7756		1.0927	3.7984	4.3011	3.7808	3.4814	2.6479	4.1453	3.3067
C6	2.1586	1.5199	1.0941	1.0937	1.0927		2.8019	3.4814	2.7886	2.5403	2.3959	4.3111	3.3801
H7	2.5208	2.1589	2.6191	3.1537	3.7984	2.8019		1.7784	1.7781	1.0941	3.3535	5.2707	4.2467
H8	2.4783	2.1588	3.7984	3.7808	4.3011	3.4814	1.7784		1.7756	1.0927	2.6482	4.1434	3.3046
H9	3.0633	2.1544	3.1537	2.5904	3.7808	2.7886	1.7781	1.7756		1.0937	2.6450	4.6230	3.8788
C10	2.1585	1.5199	2.8018	2.7886	3.4814	2.5403	1.0941	1.0927	1.0937		2.3961	4.3100	3.3789
O11	2.0515	1.4425	3.3534	2.6449	2.6479	2.3959	3.3535	2.6482	2.6450	2.3961		2.1462	1.4143
O12	3.4422	3.3897	5.2716	4.6240	4.1453	4.3111	5.2707	4.1434	4.6230	4.3100	2.1462		1.1830
N13	2.2634	2.3392	4.2477	3.8799	3.3067	3.3801	4.2467	3.3046	3.8788	3.3789	1.4143	1.1830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.162	H1	C2	C10	110.155
H1	C2	O11	107.040	C2	C6	H3	110.299
C2	C6	H4	109.968	C2	C6	H5	110.369
C2	C10	H7	110.301	C2	C10	H8	110.368
C2	C10	H9	109.967	C2	O11	N13	109.929
H3	C6	H4	108.725	H3	C6	H5	108.825
H4	C6	H5	108.610	C6	C2	C10	113.375
C6	C2	O11	107.926	H7	C10	H8	108.823
H7	C10	H9	108.727	H8	C10	H9	108.611
C10	C2	O11	107.936	O11	N13	O12	111.130

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

using model chemistry: MP2/6-311G**

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

using model chemistry: MP2/6-311G**

States and conformations

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