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	hartrees
Energy at 0K	-323.518017
Energy at 298.15K	-323.526854
HF Energy	-323.119251
Nuclear repulsion energy	242.916372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3013	25.57
2	A	3138	3011	15.46
3	A	3135	3008	41.74
4	A	3128	3001	0.24
5	A	3071	2946	7.53
6	A	3059	2935	12.28
7	A	3056	2932	14.63
8	A	1697	1628	246.70
9	A	1522	1460	7.08
10	A	1509	1448	6.13
11	A	1500	1439	0.32
12	A	1495	1435	0.68
13	A	1430	1372	10.49
14	A	1416	1359	16.91
15	A	1380	1324	4.12
16	A	1379	1323	35.57
17	A	1217	1167	15.73
18	A	1169	1122	9.55
19	A	1168	1120	23.68
20	A	980	941	10.09
21	A	954	915	0.01
22	A	944	905	0.52
23	A	898	861	69.35
24	A	789	757	488.87
25	A	599	575	39.65
26	A	478	458	11.99
27	A	430	412	4.49
28	A	322	309	4.60
29	A	289	277	1.15
30	A	224	215	1.65
31	A	212	203	0.02
32	A	185	177	0.29
33	A	33	32	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.544	-0.000	-1.356
C2	0.811	0.000	-0.299
H3	2.509	1.304	-0.491
H4	1.780	1.300	1.119
H5	0.981	2.147	-0.211
C6	1.565	1.268	0.051
H7	2.511	-1.302	-0.491
H8	0.984	-2.147	-0.211
H9	1.781	-1.299	1.118
C10	1.567	-1.267	0.051
O11	-0.432	-0.001	0.446
O12	-2.563	-0.000	0.149
N13	-1.541	0.000	-0.438

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0905	2.5121	3.0568	2.4726	2.1522	2.5123	2.4726	3.0568	2.1523	2.0495	3.4519	2.2784
C2	1.0905		2.1499	2.1540	2.1557	1.5163	2.1500	2.1557	2.1540	1.5163	1.4487	3.4029	2.3560
H3	2.5121	2.1499		1.7674	1.7677	1.0893	2.6055	3.7833	3.1462	2.7911	3.3513	5.2759	4.2555
H4	3.0568	2.1540	1.7674		1.7672	1.0891	3.1457	3.7797	2.5996	2.7882	2.6530	4.6361	3.8918
H5	2.4726	2.1557	1.7677	1.7672		1.0880	3.7833	4.2941	3.7797	3.4737	2.6537	4.1593	3.3204
C6	2.1522	1.5163	1.0893	1.0891	1.0880		2.7910	3.4737	2.7883	2.5344	2.3988	4.3196	3.3909
H7	2.5123	2.1500	2.6055	3.1457	3.7833	2.7910		1.7677	1.7674	1.0893	3.3512	5.2768	4.2564
H8	2.4726	2.1557	3.7833	3.7797	4.2941	3.4737	1.7677		1.7672	1.0880	2.6537	4.1612	3.3221
H9	3.0568	2.1540	3.1462	2.5996	3.7797	2.7883	1.7674	1.7672		1.0891	2.6527	4.6368	3.8924
C10	2.1523	1.5163	2.7911	2.7882	3.4737	2.5344	1.0893	1.0880	1.0891		2.3986	4.3206	3.3918
O11	2.0495	1.4487	3.3513	2.6530	2.6537	2.3988	3.3512	2.6537	2.6527	2.3986		2.1515	1.4185
O12	3.4519	3.4029	5.2759	4.6361	4.1593	4.3196	5.2768	4.1612	4.6368	4.3206	2.1515		1.1779
N13	2.2784	2.3560	4.2555	3.8918	3.3204	3.3909	4.2564	3.3221	3.8924	3.3918	1.4185	1.1779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.231	H1	C2	C10	110.234
H1	C2	O11	106.785	C2	C6	H3	110.118
C2	C6	H4	110.460	C2	C6	H5	110.658
C2	C10	H7	110.120	C2	C10	H8	110.659
C2	C10	H9	110.458	C2	O11	N13	110.507
H3	C6	H4	108.450	H3	C6	H5	108.559
H4	C6	H5	108.532	C6	C2	C10	113.376
C6	C2	O11	107.979	H7	C10	H8	108.559
H7	C10	H9	108.449	H8	C10	H9	108.532
C10	C2	O11	107.970	O11	N13	O12	111.588

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

using model chemistry: B2PLYP/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	0.082
2	C	0.116
3	H	0.092
4	H	0.102
5	H	0.106
6	C	-0.280
7	H	0.092
8	H	0.106
9	H	0.102
10	C	-0.280
11	O	-0.253
12	O	-0.141
13	N	0.156

	x	y	z
x	10.755	-0.000	0.054
y	-0.000	7.034	-0.000
z	0.054	-0.000	6.511

<r²>	192.529
(<r²>)^1/2	13.875

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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