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	hartrees
Energy at 0K	-323.560922
Energy at 298.15K
HF Energy	-323.560922
Nuclear repulsion energy	243.853954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3012	39.62
2	A	3160	3010	27.24
3	A	3158	3009	12.94
4	A	3156	3006	0.29
5	A	3090	2944	8.83
6	A	3071	2926	10.82
7	A	3069	2923	19.99
8	A	1786	1701	265.55
9	A	1519	1447	9.50
10	A	1511	1440	9.16
11	A	1500	1429	1.48
12	A	1494	1424	0.08
13	A	1435	1367	22.07
14	A	1422	1355	24.10
15	A	1385	1319	31.56
16	A	1369	1304	1.92
17	A	1219	1161	21.11
18	A	1184	1128	23.70
19	A	1175	1119	9.31
20	A	1002	954	11.77
21	A	956	910	0.00
22	A	941	897	1.07
23	A	938	894	548.52
24	A	890	848	87.96
25	A	642	612	0.58
26	A	500	477	0.52
27	A	435	414	4.56
28	A	334	318	0.59
29	A	300	285	0.78
30	A	246	234	0.97
31	A	237	226	0.02
32	A	181	173	0.41
33	A	16i	15i	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.554	0.000	-1.366
C2	0.810	-0.000	-0.301
H3	2.517	1.309	-0.476
H4	1.764	1.308	1.132
H5	0.979	2.157	-0.215
C6	1.562	1.273	0.057
H7	2.517	-1.308	-0.476
H8	0.980	-2.157	-0.216
H9	1.764	-1.308	1.131
C10	1.562	-1.273	0.057
O11	-0.442	-0.001	0.429
O12	-2.549	-0.001	0.159
N13	-1.535	0.001	-0.442

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0955	2.5211	3.0682	2.4816	2.1589	2.5212	2.4815	3.0682	2.1589	2.0535	3.4582	2.2850
C2	1.0955		2.1578	2.1620	2.1655	1.5212	2.1578	2.1655	2.1619	1.5212	1.4497	3.3905	2.3495
H3	2.5211	2.1578		1.7750	1.7750	1.0939	2.6168	3.8000	3.1621	2.8035	3.3599	5.2706	4.2578
H4	3.0682	2.1620	1.7750		1.7748	1.0941	3.1619	3.7999	2.6167	2.8034	2.6597	4.6108	3.8819
H5	2.4816	2.1655	1.7750	1.7748		1.0931	3.8000	4.3142	3.7999	3.4898	2.6630	4.1527	3.3202
C6	2.1589	1.5212	1.0939	1.0941	1.0931		2.8034	3.4898	2.8035	2.5460	2.4036	4.3049	3.3851
H7	2.5212	2.1578	2.6168	3.1619	3.8000	2.8034		1.7750	1.7750	1.0939	3.3598	5.2708	4.2587
H8	2.4815	2.1655	3.8000	3.7999	4.3142	3.4898	1.7750		1.7748	1.0931	2.6630	4.1532	3.3220
H9	3.0682	2.1619	3.1621	2.6167	3.7999	2.8035	1.7750	1.7748		1.0941	2.6596	4.6109	3.8827
C10	2.1589	1.5212	2.8035	2.8034	3.4898	2.5460	1.0939	1.0931	1.0941		2.4035	4.3051	3.3861
O11	2.0535	1.4497	3.3599	2.6597	2.6630	2.4036	3.3598	2.6630	2.6596	2.4035		2.1239	1.3973
O12	3.4582	3.3905	5.2706	4.6108	4.1527	4.3049	5.2708	4.1532	4.6109	4.3051	2.1239		1.1787
N13	2.2850	2.3495	4.2578	3.8819	3.3202	3.3851	4.2587	3.3220	3.8827	3.3861	1.3973	1.1787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.123	H1	C2	C10	110.125
H1	C2	O11	106.744	C2	C6	H3	110.126
C2	C6	H4	110.445	C2	C6	H5	110.788
C2	C10	H7	110.126	C2	C10	H8	110.789
C2	C10	H9	110.445	C2	O11	N13	111.211
H3	C6	H4	108.431	H3	C6	H5	108.507
H4	C6	H5	108.476	C6	C2	C10	113.614
C6	C2	O11	107.981	H7	C10	H8	108.507
H7	C10	H9	108.431	H8	C10	H9	108.476
C10	C2	O11	107.976	O11	N13	O12	110.784

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

using model chemistry: wB97X-D/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	0.163
2	C	0.100
3	H	0.162
4	H	0.174
5	H	0.172
6	C	-0.512
7	H	0.162
8	H	0.172
9	H	0.174
10	C	-0.512
11	O	-0.051
12	O	-0.028
13	N	-0.179

	x	y	z	Total
	3.146	0.001	-0.876	3.265
CHELPG
AIM
ESP

	x	y	z
x	10.482	-0.000	-0.017
y	-0.000	6.960	-0.000
z	-0.017	-0.000	6.663

<r²>	191.225
(<r²>)^1/2	13.828

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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