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	hartrees
Energy at 0K	-320.197578
Energy at 298.15K	-320.206272
Nuclear repulsion energy	239.040738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3037	9.24
2	A	3086	3036	8.14
3	A	3082	3031	17.89
4	A	3076	3026	0.06
5	A	2995	2946	5.83
6	A	2993	2944	5.99
7	A	2971	2922	7.33
8	A	1509	1484	32.71
9	A	1492	1468	32.61
10	A	1482	1457	1.47
11	A	1480	1456	131.19
12	A	1475	1450	2.55
13	A	1401	1378	14.36
14	A	1383	1360	33.02
15	A	1354	1332	11.66
16	A	1293	1272	31.73
17	A	1197	1177	20.38
18	A	1161	1142	11.23
19	A	1141	1123	47.47
20	A	953	937	0.24
21	A	941	926	10.46
22	A	939	924	3.06
23	A	881	867	79.95
24	A	832	818	220.21
25	A	541	532	7.69
26	A	472	464	0.57
27	A	401	395	4.98
28	A	312	306	0.12
29	A	273	268	1.52
30	A	207	204	0.09
31	A	201	198	1.27
32	A	188	185	0.24
33	A	52	51	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	0.478	-0.000	-1.354
C2	0.817	0.000	-0.297
H3	2.520	1.301	-0.553
H4	1.835	1.267	1.107
H5	0.978	2.152	-0.196
C6	1.585	1.259	0.031
H7	2.520	-1.302	-0.554
H8	0.978	-2.152	-0.195
H9	1.837	-1.267	1.106
C10	1.585	-1.259	0.031
O11	-0.395	-0.000	0.527
O12	-2.622	-0.000	0.130
N13	-1.562	0.000	-0.458

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1094	2.5508	3.0826	2.4943	2.1747	2.5501	2.4945	3.0827	2.1746	2.0733	3.4367	2.2276
C2	1.1094		2.1586	2.1480	2.1602	1.5110	2.1586	2.1601	2.1482	1.5110	1.4660	3.4657	2.3846
H3	2.5508	2.1586		1.7958	1.7969	1.1039	2.6033	3.7988	3.1328	2.7880	3.3705	5.3483	4.2857
H4	3.0826	2.1480	1.7958		1.7928	1.1042	3.1349	3.7574	2.5338	2.7572	2.6302	4.7358	3.9493
H5	2.4943	2.1602	1.7969	1.7928		1.1028	3.7991	4.3035	3.7575	3.4720	2.6533	4.2071	3.3394
C6	2.1747	1.5110	1.1039	1.1042	1.1028		2.7887	3.4719	2.7567	2.5185	2.3983	4.3924	3.4245
H7	2.5501	2.1586	2.6033	3.1349	3.7991	2.7887		1.7969	1.7958	1.1039	3.3705	5.3480	4.2854
H8	2.4945	2.1601	3.7988	3.7574	4.3035	3.4719	1.7969		1.7928	1.1028	2.6523	4.2064	3.3392
H9	3.0827	2.1482	3.1328	2.5338	3.7575	2.7567	1.7958	1.7928		1.1042	2.6311	4.7371	3.9505
C10	2.1746	1.5110	2.7880	2.7572	3.4720	2.5185	1.1039	1.1028	1.1042		2.3983	4.3925	3.4247
O11	2.0733	1.4660	3.3705	2.6302	2.6533	2.3983	3.3705	2.6523	2.6311	2.3983		2.2619	1.5272
O12	3.4367	3.4657	5.3483	4.7358	4.2071	4.3924	5.3480	4.2064	4.7371	4.3925	2.2619		1.2125
N13	2.2276	2.3846	4.2857	3.9493	3.3394	3.4245	4.2854	3.3392	3.9505	3.4247	1.5272	1.2125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	111.257	H1	C2	C10	111.249
H1	C2	O11	106.397	C2	C6	H3	110.314
C2	C6	H4	109.457	C2	C6	H5	110.509
C2	C10	H7	110.313	C2	C10	H8	110.496
C2	C10	H9	109.470	C2	O11	N13	105.609
H3	C6	H4	108.837	H3	C6	H5	109.039
H4	C6	H5	108.645	C6	C2	C10	112.902
C6	C2	O11	107.330	H7	C10	H8	109.039
H7	C10	H9	108.836	H8	C10	H9	108.646
C10	C2	O11	107.329	O11	N13	O12	110.776

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

using model chemistry: LSDA/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	0.227
2	C	-0.078
3	H	0.217
4	H	0.229
5	H	0.229
6	C	-0.616
7	H	0.217
8	H	0.229
9	H	0.229
10	C	-0.616
11	O	-0.287
12	O	-0.230
13	N	0.247

	x	y	z	Total
	2.236	0.000	-0.788	2.371
CHELPG
AIM
ESP

	x	y	z
x	10.139	0.000	0.037
y	0.000	5.533	-0.000
z	0.037	-0.000	5.297

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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