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	hartrees
Energy at 0K	-323.664502
Energy at 298.15K	-323.673465
HF Energy	-323.664502
Nuclear repulsion energy	244.576375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3007	37.49
2	A	3142	3005	27.24
3	A	3140	3004	12.19
4	A	3136	3000	1.39
5	A	3075	2942	7.34
6	A	3061	2928	9.52
7	A	3058	2925	15.88
8	A	1773	1696	263.03
9	A	1514	1448	6.68
10	A	1507	1442	8.91
11	A	1496	1431	1.01
12	A	1489	1425	0.13
13	A	1427	1365	17.42
14	A	1413	1352	20.30
15	A	1382	1322	29.26
16	A	1369	1310	2.35
17	A	1217	1164	19.49
18	A	1182	1130	23.50
19	A	1171	1120	9.87
20	A	1001	958	8.31
21	A	955	913	0.00
22	A	939	898	0.86
23	A	914	874	310.07
24	A	871	834	336.54
25	A	642	614	3.96
26	A	497	475	1.54
27	A	435	416	4.16
28	A	334	319	1.08
29	A	296	284	0.77
30	A	248	237	1.18
31	A	239	228	0.02
32	A	184	176	0.31
33	A	11	10	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.551	0.000	-1.360
C2	0.806	-0.000	-0.299
H3	2.509	1.301	-0.477
H4	1.762	1.302	1.126
H5	0.979	2.149	-0.215
C6	1.559	1.268	0.055
H7	2.510	-1.300	-0.477
H8	0.981	-2.149	-0.216
H9	1.762	-1.301	1.126
C10	1.560	-1.267	0.055
O11	-0.442	-0.001	0.431
O12	-2.541	-0.000	0.156
N13	-1.533	0.001	-0.439

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0911	2.5118	3.0564	2.4725	2.1509	2.5119	2.4724	3.0564	2.1510	2.0483	3.4436	2.2787
C2	1.0911		2.1507	2.1539	2.1577	1.5163	2.1507	2.1577	2.1539	1.5163	1.4463	3.3779	2.3436
H3	2.5118	2.1507		1.7685	1.7689	1.0899	2.6007	3.7825	3.1462	2.7893	3.3512	5.2537	4.2470
H4	3.0564	2.1539	1.7685		1.7689	1.0902	3.1459	3.7838	2.6030	2.7904	2.6525	4.5990	3.8731
H5	2.4725	2.1577	1.7689	1.7689		1.0891	3.7824	4.2981	3.7838	3.4757	2.6569	4.1414	3.3136
C6	2.1509	1.5163	1.0899	1.0902	1.0891		2.7892	3.4757	2.7905	2.5347	2.3986	4.2927	3.3781
H7	2.5119	2.1507	2.6007	3.1459	3.7824	2.7892		1.7689	1.7685	1.0899	3.3511	5.2541	4.2479
H8	2.4724	2.1577	3.7825	3.7838	4.2981	3.4757	1.7689		1.7689	1.0891	2.6569	4.1422	3.3154
H9	3.0564	2.1539	3.1462	2.6030	3.7838	2.7905	1.7685	1.7689		1.0902	2.6523	4.5992	3.8739
C10	2.1510	1.5163	2.7893	2.7904	3.4757	2.5347	1.0899	1.0891	1.0902		2.3985	4.2930	3.3791
O11	2.0483	1.4463	3.3512	2.6525	2.6569	2.3986	3.3511	2.6569	2.6523	2.3985		2.1169	1.3959
O12	3.4436	3.3779	5.2537	4.5990	4.1414	4.2927	5.2541	4.1422	4.5992	4.2930	2.1169		1.1703
N13	2.2787	2.3436	4.2470	3.8731	3.3136	3.3781	4.2479	3.3154	3.8739	3.3791	1.3959	1.1703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.092	H1	C2	C10	110.094
H1	C2	O11	106.821	C2	C6	H3	110.147
C2	C6	H4	110.383	C2	C6	H5	110.752
C2	C10	H7	110.147	C2	C10	H8	110.753
C2	C10	H9	110.382	C2	O11	N13	111.075
H3	C6	H4	108.428	H3	C6	H5	108.543
H4	C6	H5	108.523	C6	C2	C10	113.398
C6	C2	O11	108.094	H7	C10	H8	108.544
H7	C10	H9	108.427	H8	C10	H9	108.523
C10	C2	O11	108.089	O11	N13	O12	110.852

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.452
2	C	0.647
3	H	0.292
4	H	0.260
5	H	0.217
6	C	-1.002
7	H	0.292
8	H	0.216
9	H	0.260
10	C	-1.002
11	O	-0.384
12	O	-0.424
13	N	0.174

	x	y	z	Total
	2.863	0.001	-0.788	2.969
CHELPG
AIM
ESP

	x	y	z
x	10.899	-0.000	0.022
y	-0.000	7.633	0.000
z	0.022	0.000	7.165

<r²>	190.306
(<r²>)^1/2	13.795

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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