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	hartrees
Energy at 0K	-322.915569
Energy at 298.15K	-322.924464
HF Energy	-321.812759
Nuclear repulsion energy	243.493884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3018	23.33
2	A	3184	3016	13.00
3	A	3181	3013	37.28
4	A	3175	3007	0.35
5	A	3109	2945	8.10
6	A	3086	2923	10.00
7	A	3083	2920	13.99
8	A	1660	1572	153.39
9	A	1546	1465	11.77
10	A	1534	1453	6.96
11	A	1522	1441	1.08
12	A	1519	1439	0.78
13	A	1453	1376	19.82
14	A	1442	1366	29.07
15	A	1407	1332	32.10
16	A	1395	1322	2.36
17	A	1238	1173	20.02
18	A	1198	1134	8.28
19	A	1196	1133	27.05
20	A	1011	958	15.03
21	A	970	919	0.08
22	A	953	902	0.86
23	A	920	872	92.79
24	A	831	787	549.65
25	A	620	587	41.50
26	A	495	469	8.45
27	A	438	414	5.21
28	A	329	312	3.95
29	A	302	286	1.08
30	A	235	222	1.74
31	A	224	213	0.02
32	A	187	178	0.24
33	A	7	7	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-0.537	0.000	-1.361
C2	-0.806	-0.000	-0.299
H3	-2.508	-1.314	-0.488
H4	-1.767	-1.298	1.124
H5	-0.968	-2.148	-0.210
C6	-1.559	-1.269	0.052
H7	-2.508	1.314	-0.488
H8	-0.967	2.148	-0.210
H9	-1.766	1.299	1.124
C10	-1.559	1.269	0.052
O11	0.431	-0.000	0.445
O12	2.553	-0.000	0.150
N13	1.527	-0.000	-0.439

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0951	2.5249	3.0614	2.4748	2.1564	2.5249	2.4748	3.0614	2.1564	2.0488	3.4396	2.2602
C2	1.0951		2.1586	2.1527	2.1561	1.5166	2.1586	2.1560	2.1527	1.5166	1.4436	3.3890	2.3371
H3	2.5249	2.1586		1.7742	1.7739	1.0929	2.6278	3.7995	3.1579	2.8041	3.3518	5.2679	4.2440
H4	3.0614	2.1527	1.7742		1.7718	1.0924	3.1579	3.7811	2.5970	2.7899	2.6411	4.6145	3.8699
H5	2.4748	2.1561	1.7739	1.7718		1.0915	3.7995	4.2963	3.7811	3.4776	2.6456	4.1401	3.3000
C6	2.1564	1.5166	1.0929	1.0924	1.0915		2.8041	3.4776	2.7899	2.5376	2.3924	4.3045	3.3725
H7	2.5249	2.1586	2.6278	3.1579	3.7995	2.8041		1.7739	1.7742	1.0929	3.3518	5.2678	4.2439
H8	2.4748	2.1560	3.7995	3.7811	4.2963	3.4776	1.7739		1.7718	1.0915	2.6456	4.1398	3.2998
H9	3.0614	2.1527	3.1579	2.5970	3.7811	2.7899	1.7742	1.7718		1.0924	2.6411	4.6144	3.8698
C10	2.1564	1.5166	2.8041	2.7899	3.4776	2.5376	1.0929	1.0915	1.0924		2.3924	4.3043	3.3723
O11	2.0488	1.4436	3.3518	2.6411	2.6456	2.3924	3.3518	2.6456	2.6411	2.3924		2.1426	1.4082
O12	3.4396	3.3890	5.2679	4.6145	4.1401	4.3045	5.2678	4.1398	4.6144	4.3043	2.1426		1.1833
N13	2.2602	2.3371	4.2440	3.8699	3.3000	3.3725	4.2439	3.2998	3.8698	3.3723	1.4082	1.1833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.271	H1	C2	C10	110.269
H1	C2	O11	106.812	C2	C6	H3	110.574
C2	C6	H4	110.140	C2	C6	H5	110.458
C2	C10	H7	110.575	C2	C10	H8	110.457
C2	C10	H9	110.140	C2	O11	N13	110.065
H3	C6	H4	108.560	H3	C6	H5	108.600
H4	C6	H5	108.449	C6	C2	C10	113.571
C6	C2	O11	107.816	H7	C10	H8	108.599
H7	C10	H9	108.560	H8	C10	H9	108.449
C10	C2	O11	107.816	O11	N13	O12	111.237

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

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

States and conformations

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