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	hartrees
Energy at 0K	-321.858604
Energy at 298.15K	-321.867284
Nuclear repulsion energy	239.756232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	3039	12.29
2	A	3100	3037	10.81
3	A	3093	3030	24.08
4	A	3088	3025	0.03
5	A	2996	2936	9.32
6	A	2995	2934	9.29
7	A	2974	2914	9.25
8	A	1638	1605	256.58
9	A	1486	1456	14.28
10	A	1471	1441	15.58
11	A	1463	1433	1.31
12	A	1455	1426	2.58
13	A	1399	1370	15.31
14	A	1383	1355	35.24
15	A	1351	1323	6.58
16	A	1324	1298	26.98
17	A	1198	1174	13.07
18	A	1179	1155	8.36
19	A	1139	1115	46.76
20	A	951	932	0.16
21	A	945	926	9.70
22	A	934	915	3.54
23	A	881	864	12.61
24	A	762	747	305.94
25	A	550	539	24.60
26	A	467	458	6.72
27	A	419	410	5.64
28	A	314	308	1.77
29	A	271	266	1.66
30	A	205	201	1.99
31	A	202	198	0.17
32	A	190	186	0.19
33	A	53	51	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.514	-0.000	-1.361
C2	0.830	0.000	-0.297
H3	2.528	1.306	-0.525
H4	1.820	1.288	1.118
H5	0.984	2.156	-0.205
C6	1.581	1.262	0.041
H7	2.529	-1.305	-0.526
H8	0.986	-2.156	-0.205
H9	1.821	-1.287	1.118
C10	1.582	-1.262	0.040
O11	-0.404	-0.001	0.487
O12	-2.614	-0.000	0.144
N13	-1.571	0.000	-0.452

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1103	2.5420	3.0841	2.4910	2.1673	2.5419	2.4911	3.0841	2.1673	2.0630	3.4708	2.2742
C2	1.1103		2.1547	2.1544	2.1634	1.5073	2.1547	2.1633	2.1544	1.5073	1.4612	3.4718	2.4058
H3	2.5420	2.1547		1.7899	1.7910	1.1039	2.6110	3.8034	3.1506	2.7944	3.3657	5.3475	4.3028
H4	3.0841	2.1544	1.7899		1.7898	1.1042	3.1510	3.7825	2.5752	2.7784	2.6464	4.7190	3.9528
H5	2.4910	2.1634	1.7910	1.7898		1.1024	3.8034	4.3117	3.7825	3.4783	2.6564	4.2094	3.3525
C6	2.1673	1.5073	1.1039	1.1042	1.1024		2.7946	3.4783	2.7783	2.5241	2.3946	4.3824	3.4313
H7	2.5419	2.1547	2.6110	3.1510	3.8034	2.7946		1.7910	1.7899	1.1039	3.3656	5.3479	4.3033
H8	2.4911	2.1633	3.8034	3.7825	4.3117	3.4783	1.7910		1.7898	1.1024	2.6561	4.2103	3.3535
H9	3.0841	2.1544	3.1506	2.5752	3.7825	2.7783	1.7899	1.7898		1.1042	2.6465	4.7198	3.9536
C10	2.1673	1.5073	2.7944	2.7784	3.4783	2.5241	1.1039	1.1024	1.1042		2.3946	4.3830	3.4319
O11	2.0630	1.4612	3.3657	2.6464	2.6564	2.3946	3.3656	2.6561	2.6465	2.3946		2.2368	1.4983
O12	3.4708	3.4718	5.3475	4.7190	4.2094	4.3824	5.3479	4.2103	4.7198	4.3830	2.2368		1.2013
N13	2.2742	2.4058	4.3028	3.9528	3.3525	3.4313	4.3033	3.3535	3.9536	3.4319	1.4983	1.2013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.877	H1	C2	C10	110.878
H1	C2	O11	105.886	C2	C6	H3	110.255
C2	C6	H4	110.215	C2	C6	H5	111.037
C2	C10	H7	110.255	C2	C10	H8	111.036
C2	C10	H9	110.216	C2	O11	N13	108.756
H3	C6	H4	108.308	H3	C6	H5	108.537
H4	C6	H5	108.415	C6	C2	C10	113.712
C6	C2	O11	107.535	H7	C10	H8	108.537
H7	C10	H9	108.307	H8	C10	H9	108.415
C10	C2	O11	107.531	O11	N13	O12	111.429

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

using model chemistry: LSDA/6-31G

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	0.186
2	C	0.004
3	H	0.174
4	H	0.185
5	H	0.184
6	C	-0.482
7	H	0.174
8	H	0.184
9	H	0.185
10	C	-0.482
11	O	-0.323
12	O	-0.205
13	N	0.219

	x	y	z	Total
	2.773	0.001	-0.879	2.909
CHELPG
AIM
ESP

	x	y	z
x	10.706	-0.000	0.036
y	-0.000	5.931	-0.000
z	0.036	-0.000	5.744

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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