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	hartrees
Energy at 0K	-321.491044
Energy at 298.15K	-321.499610
Nuclear repulsion energy	235.442395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3051	20.68
2	A	3075	3047	13.10
3	A	3072	3044	31.78
4	A	3066	3038	0.92
5	A	2994	2967	11.03
6	A	2991	2964	12.07
7	A	2985	2958	8.17
8	A	1527	1513	14.37
9	A	1512	1498	11.07
10	A	1504	1491	0.95
11	A	1497	1483	1.63
12	A	1416	1403	64.71
13	A	1412	1399	81.06
14	A	1398	1385	15.92
15	A	1355	1343	11.15
16	A	1294	1282	48.60
17	A	1191	1180	20.31
18	A	1132	1121	12.77
19	A	1130	1119	34.15
20	A	953	945	1.66
21	A	935	926	0.31
22	A	902	894	7.01
23	A	856	848	84.83
24	A	791	784	218.64
25	A	519	514	6.05
26	A	454	450	0.72
27	A	391	388	4.82
28	A	305	302	0.27
29	A	262	260	0.95
30	A	204	202	0.04
31	A	196	194	1.05
32	A	176	175	0.28
33	A	52	51	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-0.515	0.000	-1.362
C2	-0.838	0.000	-0.304
H3	-2.550	-1.323	-0.548
H4	-1.857	-1.294	1.110
H5	-1.002	-2.168	-0.201
C6	-1.613	-1.281	0.034
H7	-2.550	1.323	-0.548
H8	-1.002	2.168	-0.201
H9	-1.857	1.294	1.110
C10	-1.613	1.281	0.034
O11	0.401	-0.000	0.533
O12	2.665	-0.000	0.138
N13	1.598	0.000	-0.473

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1065	2.5603	3.0964	2.5075	2.1900	2.5604	2.5075	3.0964	2.1900	2.1049	3.5154	2.2926
C2	1.1065		2.1773	2.1707	2.1770	1.5347	2.1773	2.1770	2.1707	1.5347	1.4951	3.5304	2.4420
H3	2.5603	2.1773		1.7970	1.7970	1.1039	2.6466	3.8349	3.1745	2.8281	3.4095	5.4232	4.3545
H4	3.0964	2.1707	1.7970		1.7929	1.1033	3.1745	3.7995	2.5875	2.8010	2.6653	4.8027	4.0146
H5	2.5075	2.1770	1.7970	1.7929		1.1026	3.8349	4.3367	3.7995	3.5107	2.6850	4.2735	3.3968
C6	2.1900	1.5347	1.1039	1.1033	1.1026		2.8281	3.5107	2.8010	2.5617	2.4379	4.4662	3.4939
H7	2.5604	2.1773	2.6466	3.1745	3.8349	2.8281		1.7970	1.7970	1.1039	3.4095	5.4232	4.3545
H8	2.5075	2.1770	3.8349	3.7995	4.3367	3.5107	1.7970		1.7929	1.1026	2.6850	4.2735	3.3967
H9	3.0964	2.1707	3.1745	2.5875	3.7995	2.8010	1.7970	1.7929		1.1033	2.6653	4.8027	4.0146
C10	2.1900	1.5347	2.8281	2.8010	3.5107	2.5617	1.1039	1.1026	1.1033		2.4379	4.4662	3.4939
O11	2.1049	1.4951	3.4095	2.6653	2.6850	2.4379	3.4095	2.6850	2.6653	2.4379		2.2983	1.5638
O12	3.5154	3.5304	5.4232	4.8027	4.2735	4.4662	5.4232	4.2735	4.8027	4.4662	2.2983		1.2286
N13	2.2926	2.4420	4.3545	4.0146	3.3968	3.4939	4.3545	3.3967	4.0146	3.4939	1.5638	1.2286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.992	H1	C2	C10	110.992
H1	C2	O11	107.073	C2	C6	H3	110.145
C2	C6	H4	109.662	C2	C6	H5	110.199
C2	C10	H7	110.145	C2	C10	H8	110.199
C2	C10	H9	109.662	C2	O11	N13	105.917
H3	C6	H4	109.008	H3	C6	H5	109.056
H4	C6	H5	108.741	C6	C2	C10	113.150
C6	C2	O11	107.147	H7	C10	H8	109.056
H7	C10	H9	109.008	H8	C10	H9	108.741
C10	C2	O11	107.147	O11	N13	O12	110.203

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

using model chemistry: PBEPBE/3-21G

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	0.219
2	C	-0.061
3	H	0.206
4	H	0.219
5	H	0.218
6	C	-0.587
7	H	0.206
8	H	0.218
9	H	0.219
10	C	-0.587
11	O	-0.291
12	O	-0.228
13	N	0.248

	x	y	z	Total
	-2.169	0.000	-0.856	2.332
CHELPG
AIM
ESP

	x	y	z
x	10.461	0.000	-0.030
y	0.000	5.595	0.000
z	-0.030	0.000	5.335

<r²>	201.714
(<r²>)^1/2	14.203

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

using model chemistry: PBEPBE/3-21G

States and conformations

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