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	hartrees
Energy at 0K	-323.590683
Energy at 298.15K	-323.599320
HF Energy	-323.590683
Nuclear repulsion energy	240.922035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3021	30.44
2	A	3065	3019	18.90
3	A	3060	3013	49.98
4	A	3053	3007	0.56
5	A	2988	2943	17.35
6	A	2984	2939	19.86
7	A	2982	2936	13.61
8	A	1704	1678	330.78
9	A	1480	1458	6.89
10	A	1466	1444	6.42
11	A	1458	1436	0.23
12	A	1452	1430	0.77
13	A	1390	1369	5.11
14	A	1372	1351	11.75
15	A	1337	1316	6.62
16	A	1335	1314	31.07
17	A	1179	1161	10.94
18	A	1129	1111	10.87
19	A	1126	1108	21.15
20	A	932	918	8.01
21	A	927	913	0.24
22	A	919	905	0.22
23	A	866	853	42.08
24	A	713	702	377.38
25	A	563	554	68.00
26	A	449	442	33.28
27	A	422	415	4.31
28	A	312	307	11.76
29	A	274	270	0.86
30	A	211	208	2.85
31	A	202	198	0.04
32	A	181	178	0.12
33	A	37	36	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.543	-0.000	-1.355
C2	0.819	0.000	-0.293
H3	2.524	1.306	-0.514
H4	1.817	1.310	1.115
H5	0.995	2.159	-0.212
C6	1.583	1.274	0.046
H7	2.524	-1.305	-0.514
H8	0.996	-2.159	-0.212
H9	1.818	-1.310	1.115
C10	1.584	-1.274	0.046
O11	-0.425	-0.000	0.464
O12	-2.586	-0.000	0.148
N13	-1.577	-0.000	-0.445

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0972	2.5173	3.0722	2.4844	2.1604	2.5172	2.4844	3.0722	2.1604	2.0601	3.4712	2.3068
C2	1.0972		2.1584	2.1665	2.1677	1.5236	2.1584	2.1677	2.1665	1.5236	1.4564	3.4340	2.4010
H3	2.5173	2.1584		1.7750	1.7762	1.0950	2.6109	3.7985	3.1608	2.8018	3.3700	5.3155	4.3041
H4	3.0722	2.1665	1.7750		1.7766	1.0946	3.1609	3.8038	2.6199	2.8058	2.6775	4.6949	3.9584
H5	2.4844	2.1677	1.7762	1.7766		1.0934	3.7985	4.3180	3.8038	3.4923	2.6716	4.1975	3.3664
C6	2.1604	1.5236	1.0950	1.0946	1.0934		2.8019	3.4923	2.8058	2.5476	2.4148	4.3609	3.4424
H7	2.5172	2.1584	2.6109	3.1609	3.7985	2.8019		1.7762	1.7750	1.0950	3.3700	5.3159	4.3043
H8	2.4844	2.1677	3.7985	3.8038	4.3180	3.4923	1.7762		1.7766	1.0934	2.6715	4.1983	3.3670
H9	3.0722	2.1665	3.1608	2.6199	3.8038	2.8058	1.7750	1.7766		1.0946	2.6775	4.6954	3.9587
C10	2.1604	1.5236	2.8018	2.8058	3.4923	2.5476	1.0950	1.0934	1.0946		2.4148	4.3613	3.4427
O11	2.0601	1.4564	3.3700	2.6775	2.6716	2.4148	3.3700	2.6715	2.6775	2.4148		2.1841	1.4670
O12	3.4712	3.4340	5.3155	4.6949	4.1975	4.3609	5.3159	4.1983	4.6954	4.3613	2.1841		1.1705
N13	2.3068	2.4010	4.3041	3.9584	3.3664	3.4424	4.3043	3.3670	3.9587	3.4427	1.4670	1.1705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.978	H1	C2	C10	109.978
H1	C2	O11	106.706	C2	C6	H3	109.955
C2	C6	H4	110.614	C2	C6	H5	110.784
C2	C10	H7	109.954	C2	C10	H8	110.784
C2	C10	H9	110.615	C2	O11	N13	110.432
H3	C6	H4	108.324	H3	C6	H5	108.512
H4	C6	H5	108.583	C6	C2	C10	113.450
C6	C2	O11	108.239	H7	C10	H8	108.512
H7	C10	H9	108.324	H8	C10	H9	108.583
C10	C2	O11	108.236	O11	N13	O12	111.314

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.240
2	C	0.847
3	H	0.158
4	H	0.137
5	H	0.094
6	C	-0.601
7	H	0.158
8	H	0.094
9	H	0.137
10	C	-0.601
11	O	-0.429
12	O	-0.358
13	N	0.123

	x	y	z	Total
	2.369	0.000	-0.800	2.500
CHELPG
AIM
ESP

	x	y	z
x	12.102	-0.000	0.114
y	-0.000	8.066	0.000
z	0.114	0.000	7.543

<r²>	195.627
(<r²>)^1/2	13.987

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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