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	hartrees
Energy at 0K	-321.985111
Energy at 298.15K	-321.993860
Nuclear repulsion energy	243.895108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3051	10.96
2	A	3084	3050	6.37
3	A	3074	3040	15.83
4	A	3071	3037	0.47
5	A	2981	2948	8.39
6	A	2979	2946	9.65
7	A	2951	2919	11.02
8	A	1776	1756	279.48
9	A	1408	1393	7.56
10	A	1390	1374	10.86
11	A	1382	1367	0.15
12	A	1375	1360	0.27
13	A	1333	1319	37.93
14	A	1325	1310	20.03
15	A	1287	1272	15.34
16	A	1284	1270	0.17
17	A	1153	1141	13.87
18	A	1147	1134	3.95
19	A	1138	1126	42.39
20	A	960	949	2.74
21	A	903	893	1.00
22	A	898	888	74.11
23	A	885	875	1.78
24	A	819	810	335.27
25	A	590	583	37.04
26	A	477	472	3.99
27	A	423	418	4.16
28	A	312	309	1.77
29	A	283	280	1.80
30	A	213	211	1.09
31	A	203	201	0.19
32	A	195	193	0.08
33	A	52	51	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	0.493	-0.000	-1.362
C2	0.796	0.000	-0.287
H3	2.504	1.300	-0.524
H4	1.794	1.290	1.127
H5	0.954	2.157	-0.205
C6	1.552	1.258	0.044
H7	2.505	-1.299	-0.526
H8	0.957	-2.157	-0.204
H9	1.798	-1.289	1.127
C10	1.554	-1.257	0.044
O11	-0.421	-0.001	0.459
O12	-2.547	-0.000	0.143
N13	-1.525	0.000	-0.437

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1162	2.5371	3.0911	2.4911	2.1637	2.5360	2.4915	3.0912	2.1636	2.0374	3.3921	2.2198
C2	1.1162		2.1598	2.1596	2.1648	1.5050	2.1598	2.1647	2.1599	1.5051	1.4274	3.3700	2.3251
H3	2.5371	2.1598		1.7971	1.7992	1.1092	2.5991	3.8012	3.1501	2.7865	3.3488	5.2579	4.2340
H4	3.0911	2.1596	1.7971		1.7981	1.1104	3.1532	3.7894	2.5790	2.7788	2.6500	4.6346	3.8892
H5	2.4911	2.1648	1.7992	1.7981		1.1082	3.8015	4.3144	3.7896	3.4757	2.6443	4.1274	3.2942
C6	2.1637	1.5050	1.1092	1.1104	1.1082		2.7876	3.4756	2.7781	2.5152	2.3772	4.2888	3.3585
H7	2.5360	2.1598	2.5991	3.1532	3.8015	2.7876		1.7991	1.7972	1.1091	3.3488	5.2584	4.2346
H8	2.4915	2.1647	3.8012	3.7894	4.3144	3.4756	1.7991		1.7980	1.1082	2.6430	4.1286	3.2964
H9	3.0912	2.1599	3.1501	2.5790	3.7896	2.7781	1.7972	1.7980		1.1104	2.6513	4.6375	3.8921
C10	2.1636	1.5051	2.7865	2.7788	3.4757	2.5152	1.1091	1.1082	1.1104		2.3772	4.2902	3.3602
O11	2.0374	1.4274	3.3488	2.6500	2.6443	2.3772	3.3488	2.6430	2.6513	2.3772		2.1490	1.4213
O12	3.3921	3.3700	5.2579	4.6346	4.1274	4.2888	5.2584	4.1286	4.6375	4.2902	2.1490		1.1752
N13	2.2198	2.3251	4.2340	3.8892	3.2942	3.3585	4.2346	3.2964	3.8921	3.3602	1.4213	1.1752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.392	H1	C2	C10	110.377
H1	C2	O11	105.801	C2	C6	H3	110.506
C2	C6	H4	110.418	C2	C6	H5	110.957
C2	C10	H7	110.502	C2	C10	H8	110.945
C2	C10	H9	110.434	C2	O11	N13	109.414
H3	C6	H4	108.128	H3	C6	H5	108.465
H4	C6	H5	108.279	C6	C2	C10	113.360
C6	C2	O11	108.295	H7	C10	H8	108.462
H7	C10	H9	108.137	H8	C10	H9	108.273
C10	C2	O11	108.290	O11	N13	O12	111.361

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

using model chemistry: LSDA/cc-pVDZ

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	0.043
2	C	-0.082
3	H	0.070
4	H	0.075
5	H	0.072
6	C	-0.109
7	H	0.070
8	H	0.072
9	H	0.075
10	C	-0.109
11	O	-0.160
12	O	-0.108
13	N	0.091

	x	y	z	Total
	2.381	0.001	-0.578	2.450
CHELPG
AIM
ESP

	x	y	z
x	10.489	-0.000	0.022
y	-0.000	6.611	-0.000
z	0.022	-0.000	6.125

<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-pVDZ

States and conformations

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