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	hartrees
Energy at 0K	-322.106618
Energy at 298.15K	-322.115386
Nuclear repulsion energy	244.832289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3034	11.26
2	A	3066	3033	7.28
3	A	3057	3024	16.98
4	A	3054	3020	0.43
5	A	2974	2942	7.19
6	A	2972	2940	7.95
7	A	2950	2918	9.36
8	A	1749	1730	293.72
9	A	1430	1415	9.30
10	A	1416	1400	11.01
11	A	1404	1388	0.46
12	A	1399	1384	0.22
13	A	1343	1328	19.42
14	A	1339	1325	37.83
15	A	1304	1290	0.11
16	A	1301	1287	17.92
17	A	1165	1153	13.32
18	A	1148	1135	5.37
19	A	1138	1125	32.09
20	A	962	952	3.46
21	A	914	904	0.60
22	A	896	886	59.49
23	A	894	884	1.60
24	A	807	798	387.28
25	A	595	588	41.24
26	A	477	472	5.12
27	A	426	422	3.80
28	A	316	312	2.14
29	A	282	279	2.02
30	A	214	211	1.49
31	A	202	200	0.12
32	A	193	191	0.09
33	A	47	47	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	0.509	-0.000	-1.360
C2	0.798	-0.000	-0.293
H3	2.500	1.287	-0.506
H4	1.780	1.277	1.123
H5	0.966	2.146	-0.204
C6	1.551	1.251	0.048
H7	2.501	-1.285	-0.506
H8	0.968	-2.145	-0.204
H9	1.782	-1.276	1.123
C10	1.552	-1.250	0.048
O11	-0.424	-0.001	0.447
O12	-2.541	-0.000	0.148
N13	-1.527	0.000	-0.434

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1056	2.5196	3.0681	2.4794	2.1522	2.5193	2.4796	3.0681	2.1522	2.0329	3.4027	2.2371
C2	1.1056		2.1442	2.1450	2.1540	1.4993	2.1442	2.1540	2.1451	1.4993	1.4276	3.3682	2.3296
H3	2.5196	2.1442		1.7808	1.7832	1.0991	2.5725	3.7707	3.1204	2.7645	3.3331	5.2437	4.2283
H4	3.0681	2.1450	1.7808		1.7835	1.1001	3.1211	3.7598	2.5530	2.7563	2.6359	4.6110	3.8726
H5	2.4794	2.1540	1.7832	1.7835		1.0981	3.7707	4.2910	3.7598	3.4554	2.6384	4.1268	3.2975
C6	2.1522	1.4993	1.0991	1.1001	1.0981		2.7647	3.4554	2.7561	2.5015	2.3715	4.2805	3.3575
H7	2.5193	2.1442	2.5725	3.1211	3.7707	2.7647		1.7832	1.7808	1.0991	3.3331	5.2443	4.2289
H8	2.4796	2.1540	3.7707	3.7598	4.2910	3.4554	1.7832		1.7835	1.0981	2.6382	4.1282	3.2989
H9	3.0681	2.1451	3.1204	2.5530	3.7598	2.7561	1.7808	1.7835		1.1001	2.6362	4.6123	3.8737
C10	2.1522	1.4993	2.7645	2.7563	3.4554	2.5015	1.0991	1.0981	1.1001		2.3715	4.2814	3.3584
O11	2.0329	1.4276	3.3331	2.6359	2.6384	2.3715	3.3331	2.6382	2.6362	2.3715		2.1389	1.4120
O12	3.4027	3.3682	5.2437	4.6110	4.1268	4.2805	5.2443	4.1282	4.6123	4.2814	2.1389		1.1689
N13	2.2371	2.3296	4.2283	3.8726	3.2975	3.3575	4.2289	3.2989	3.8737	3.3584	1.4120	1.1689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.509	H1	C2	C10	110.512
H1	C2	O11	106.038	C2	C6	H3	110.271
C2	C6	H4	110.269	C2	C6	H5	111.108
C2	C10	H7	110.267	C2	C10	H8	111.108
C2	C10	H9	110.273	C2	O11	N13	110.248
H3	C6	H4	108.147	H3	C6	H5	108.507
H4	C6	H5	108.458	C6	C2	C10	113.064
C6	C2	O11	108.210	H7	C10	H8	108.506
H7	C10	H9	108.148	H8	C10	H9	108.459
C10	C2	O11	108.208	O11	N13	O12	111.599

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

using model chemistry: LSDA/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	0.084
2	C	0.006
3	H	0.112
4	H	0.120
5	H	0.125
6	C	-0.321
7	H	0.112
8	H	0.125
9	H	0.120
10	C	-0.321
11	O	-0.126
12	O	-0.081
13	N	0.043

	x	y	z	Total
	2.604	0.001	-0.631	2.680
CHELPG
AIM
ESP

	x	y	z
x	11.209	-0.000	0.053
y	-0.000	7.378	-0.000
z	0.053	-0.000	6.825

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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