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	hartrees
Energy at 0K	-323.454251
Energy at 298.15K	-323.462736
Nuclear repulsion energy	234.108103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3042	36.34
2	A	3061	3038	19.26
3	A	3053	3030	49.34
4	A	3046	3023	3.80
5	A	2979	2956	21.70
6	A	2975	2952	18.83
7	A	2972	2949	11.41
8	A	1555	1543	266.76
9	A	1514	1503	6.99
10	A	1501	1489	7.79
11	A	1496	1485	0.59
12	A	1488	1477	1.42
13	A	1425	1414	1.75
14	A	1409	1398	6.37
15	A	1354	1343	11.45
16	A	1328	1318	42.31
17	A	1194	1185	10.69
18	A	1132	1123	11.91
19	A	1124	1116	30.29
20	A	954	947	0.92
21	A	935	928	0.15
22	A	876	869	12.26
23	A	832	826	18.79
24	A	692	687	269.42
25	A	518	514	13.64
26	A	435	432	13.19
27	A	404	401	5.81
28	A	302	300	4.31
29	A	257	255	0.52
30	A	200	198	0.05
31	A	196	195	1.62
32	A	174	173	0.29
33	A	54	54	0.29

Atom	x (Å)	y (Å)	z (Å)
H1	0.549	-0.000	-1.360
C2	0.861	0.000	-0.299
H3	2.566	1.340	-0.537
H4	1.871	1.330	1.112
H5	1.020	2.180	-0.211
C6	1.625	1.294	0.038
H7	2.570	-1.335	-0.539
H8	1.026	-2.180	-0.212
H9	1.876	-1.328	1.111
C10	1.629	-1.291	0.037
O11	-0.402	-0.003	0.513
O12	-2.684	-0.001	0.148
N13	-1.640	0.001	-0.472

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1055	2.5574	3.1029	2.5088	2.1875	2.5570	2.5091	3.1030	2.1875	2.1011	3.5672	2.3622
C2	1.1055		2.1818	2.1869	2.1876	1.5399	2.1817	2.1876	2.1869	1.5399	1.5015	3.5724	2.5063
H3	2.5574	2.1818		1.7898	1.7895	1.1039	2.6746	3.8552	3.2107	2.8516	3.4226	5.4613	4.4144
H4	3.1029	2.1869	1.7898		1.7880	1.1026	3.2121	3.8453	2.6583	2.8441	2.7019	4.8420	4.0745
H5	2.5088	2.1876	1.7895	1.7880		1.1017	3.8552	4.3596	3.8452	3.5332	2.7039	4.3130	3.4485
C6	2.1875	1.5399	1.1039	1.1026	1.1017		2.8520	3.5332	2.8437	2.5851	2.4524	4.5002	3.5483
H7	2.5570	2.1817	2.6746	3.2121	3.8552	2.8520		1.7895	1.7898	1.1039	3.4223	5.4634	4.4166
H8	2.5091	2.1876	3.8552	3.8453	4.3596	3.5332	1.7895		1.7880	1.1017	2.7028	4.3175	3.4537
H9	3.1030	2.1869	3.2107	2.6583	3.8452	2.8437	1.7898	1.7880		1.1026	2.7021	4.8455	4.0779
C10	2.1875	1.5399	2.8516	2.8441	3.5332	2.5851	1.1039	1.1017	1.1026		2.4520	4.5030	3.5514
O11	2.1011	1.5015	3.4226	2.7019	2.7039	2.4524	3.4223	2.7028	2.7021	2.4520		2.3110	1.5823
O12	3.5672	3.5724	5.4613	4.8420	4.3130	4.5002	5.4634	4.3175	4.8455	4.5030	2.3110		1.2141
N13	2.3622	2.5063	4.4144	4.0745	3.4485	3.5483	4.4166	3.4537	4.0779	3.5514	1.5823	1.2141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.487	H1	C2	C10	110.488
H1	C2	O11	106.408	C2	C6	H3	110.134
C2	C6	H4	110.612	C2	C6	H5	110.723
C2	C10	H7	110.131	C2	C10	H8	110.723
C2	C10	H9	110.615	C2	O11	N13	108.703
H3	C6	H4	108.421	H3	C6	H5	108.458
H4	C6	H5	108.421	C6	C2	C10	114.150
C6	C2	O11	107.471	H7	C10	H8	108.460
H7	C10	H9	108.420	H8	C10	H9	108.422
C10	C2	O11	107.449	O11	N13	O12	110.780

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

using model chemistry: BLYP/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	0.131
2	C	0.092
3	H	0.125
4	H	0.139
5	H	0.135
6	C	-0.354
7	H	0.125
8	H	0.135
9	H	0.139
10	C	-0.354
11	O	-0.344
12	O	-0.192
13	N	0.223

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

using model chemistry: BLYP/6-31G

States and conformations

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