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	hartrees
Energy at 0K	-323.579227
Energy at 298.15K	-323.588120
Nuclear repulsion energy	243.962324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3016	21.34
2	A	3167	3015	12.59
3	A	3164	3012	35.18
4	A	3159	3006	0.22
5	A	3093	2944	8.43
6	A	3077	2929	11.57
7	A	3074	2926	16.56
8	A	1783	1697	273.69
9	A	1517	1444	9.77
10	A	1503	1431	8.48
11	A	1493	1421	0.63
12	A	1489	1417	0.89
13	A	1430	1361	18.37
14	A	1419	1351	24.68
15	A	1380	1313	30.31
16	A	1370	1304	2.00
17	A	1215	1157	20.04
18	A	1178	1121	23.26
19	A	1175	1118	9.53
20	A	995	947	6.68
21	A	953	907	0.05
22	A	940	895	1.19
23	A	923	878	378.10
24	A	881	839	241.74
25	A	635	604	2.30
26	A	494	470	0.99
27	A	432	411	4.51
28	A	328	312	0.71
29	A	294	280	1.09
30	A	227	216	0.87
31	A	213	203	0.04
32	A	184	175	0.36
33	A	30	28	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	-0.552	-0.000	-1.366
C2	-0.809	-0.000	-0.302
H3	-2.511	-1.307	-0.476
H4	-1.763	-1.306	1.131
H5	-0.977	-2.154	-0.213
C6	-1.558	-1.270	0.058
H7	-2.511	1.307	-0.475
H8	-0.976	2.154	-0.214
H9	-1.762	1.306	1.131
C10	-1.558	1.270	0.058
O11	0.444	-0.000	0.424
O12	2.546	0.000	0.156
N13	1.526	-0.000	-0.435

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0953	2.5173	3.0670	2.4797	2.1567	2.5178	2.4795	3.0670	2.1568	2.0485	3.4523	2.2769
C2	1.0953		2.1524	2.1602	2.1622	1.5171	2.1526	2.1622	2.1602	1.5172	1.4479	3.3869	2.3391
H3	2.5173	2.1524		1.7724	1.7723	1.0931	2.6135	3.7946	3.1578	2.7988	3.3535	5.2616	4.2431
H4	3.0670	2.1602	1.7724		1.7730	1.0931	3.1570	3.7944	2.6125	2.7982	2.6596	4.6071	3.8696
H5	2.4797	2.1622	1.7723	1.7730		1.0921	3.7947	4.3078	3.7944	3.4834	2.6574	4.1458	3.3091
C6	2.1567	1.5171	1.0931	1.0931	1.0921		2.7987	3.4834	2.7984	2.5399	2.3982	4.2972	3.3710
H7	2.5178	2.1526	2.6135	3.1570	3.7947	2.7987		1.7723	1.7724	1.0931	3.3537	5.2616	4.2434
H8	2.4795	2.1622	3.7946	3.7944	4.3078	3.4834	1.7723		1.7729	1.0921	2.6577	4.1456	3.3092
H9	3.0670	2.1602	3.1578	2.6125	3.7944	2.7984	1.7724	1.7729		1.0931	2.6593	4.6064	3.8692
C10	2.1568	1.5172	2.7988	2.7982	3.4834	2.5399	1.0931	1.0921	1.0931		2.3983	4.2970	3.3710
O11	2.0485	1.4479	3.3535	2.6596	2.6574	2.3982	3.3537	2.6577	2.6593	2.3983		2.1198	1.3820
O12	3.4523	3.3869	5.2616	4.6071	4.1458	4.2972	5.2616	4.1456	4.6064	4.2970	2.1198		1.1797
N13	2.2769	2.3391	4.2431	3.8696	3.3091	3.3710	4.2434	3.3092	3.8692	3.3710	1.3820	1.1797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.248	H1	C2	C10	110.248
H1	C2	O11	106.488	C2	C6	H3	110.037
C2	C6	H4	110.660	C2	C6	H5	110.879
C2	C10	H7	110.047	C2	C10	H8	110.875
C2	C10	H9	110.653	C2	O11	N13	111.473
H3	C6	H4	108.330	H3	C6	H5	108.399
H4	C6	H5	108.459	C6	C2	C10	113.664
C6	C2	O11	107.943	H7	C10	H8	108.400
H7	C10	H9	108.332	H8	C10	H9	108.458
C10	C2	O11	107.943	O11	N13	O12	111.446

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

using model chemistry: mPW1PW91/6-31+G**

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	0.174
2	C	0.096
3	H	0.172
4	H	0.184
5	H	0.182
6	C	-0.560
7	H	0.172
8	H	0.182
9	H	0.184
10	C	-0.560
11	O	0.007
12	O	-0.011
13	N	-0.221

	x	y	z	Total
	-3.103	0.000	-0.850	3.218
CHELPG
AIM
ESP

<r²>	191.070
(<r²>)^1/2	13.823

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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