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	hartrees
Energy at 0K	-62.743797
Energy at 298.15K	-62.752442
Nuclear repulsion energy	133.664372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3051	60.33
2	A	3180	3045	16.29
3	A	3179	3044	68.70
4	A	3174	3039	10.73
5	A	3104	2972	12.81
6	A	3078	2947	17.11
7	A	3076	2945	23.13
8	A	1606	1537	202.33
9	A	1514	1450	14.61
10	A	1499	1435	10.72
11	A	1495	1432	1.31
12	A	1486	1423	2.23
13	A	1431	1370	17.64
14	A	1420	1359	27.99
15	A	1368	1310	3.17
16	A	1341	1284	42.68
17	A	1210	1158	19.97
18	A	1179	1129	9.89
19	A	1149	1100	34.27
20	A	961	920	0.10
21	A	955	914	23.62
22	A	945	905	4.38
23	A	893	855	185.47
24	A	859	823	286.69
25	A	583	559	1.74
26	A	466	446	0.90
27	A	407	390	5.48
28	A	312	299	0.08
29	A	267	256	0.79
30	A	203	194	0.64
31	A	197	189	0.07
32	A	171	164	0.70
33	A	30	29	0.33

Atom	x (Å)	y (Å)	z (Å)
H1	-0.572	-0.000	1.386
C2	-0.843	0.000	0.318
H3	-2.560	1.328	0.475
H4	-1.797	1.309	-1.141
H5	-1.011	2.178	0.207
C6	-1.597	1.286	-0.059
H7	-2.561	-1.326	0.475
H8	-1.013	-2.178	0.207
H9	-1.799	-1.308	-1.141
C10	-1.598	-1.285	-0.059
O11	0.438	-0.001	-0.443
O12	2.631	0.000	-0.165
N13	1.571	-0.000	0.457

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1019	2.5580	3.0985	2.5154	2.1889	2.5580	2.5154	3.0985	2.1890	2.0884	3.5586	2.3352
C2	1.1019		2.1758	2.1800	2.1873	1.5372	2.1758	2.1873	2.1800	1.5372	1.4894	3.5077	2.4178
H3	2.5580	2.1758		1.7875	1.7876	1.1021	2.6531	3.8409	3.1840	2.8345	3.4046	5.3962	4.3387
H4	3.0985	2.1800	1.7875		1.7864	1.1008	3.1840	3.8197	2.6169	2.8175	2.6830	4.7200	3.9511
H5	2.5154	2.1873	1.7876	1.7864		1.1003	3.8409	4.3560	3.8197	3.5225	2.6957	4.2597	3.3870
C6	2.1889	1.5372	1.1021	1.1008	1.1003		2.8345	3.5225	2.8175	2.5705	2.4375	4.4205	3.4574
H7	2.5580	2.1758	2.6531	3.1840	3.8409	2.8345		1.7876	1.7875	1.1021	3.4045	5.3971	4.3392
H8	2.5154	2.1873	3.8409	3.8197	4.3560	3.5225	1.7876		1.7864	1.1003	2.6955	4.2617	3.3881
H9	3.0985	2.1800	3.1840	2.6169	3.8197	2.8175	1.7875	1.7864		1.1008	2.6829	4.7211	3.9517
C10	2.1890	1.5372	2.8345	2.8175	3.5225	2.5705	1.1021	1.1003	1.1008		2.4373	4.4217	3.4580
O11	2.0884	1.4894	3.4046	2.6830	2.6957	2.4375	3.4045	2.6955	2.6829	2.4373		2.2112	1.4466
O12	3.5586	3.5077	5.3962	4.7200	4.2597	4.4205	5.3971	4.2617	4.7211	4.4217	2.2112		1.2293
N13	2.3352	2.4178	4.3387	3.9511	3.3870	3.4574	4.3392	3.3881	3.9517	3.4580	1.4466	1.2293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	111.002	H1	C2	C10	111.003
H1	C2	O11	106.440	C2	C6	H3	109.954
C2	C6	H4	110.360	C2	C6	H5	110.968
C2	C10	H7	109.953	C2	C10	H8	110.968
C2	C10	H9	110.360	C2	O11	N13	110.865
H3	C6	H4	108.473	H3	C6	H5	108.516
H4	C6	H5	108.505	C6	C2	C10	113.460
C6	C2	O11	107.275	H7	C10	H8	108.516
H7	C10	H9	108.473	H8	C10	H9	108.505
C10	C2	O11	107.268	O11	N13	O12	111.184

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

using model chemistry: B1B95/CEP-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	0.187
2	C	-0.044
3	H	0.136
4	H	0.154
5	H	0.170
6	C	-0.399
7	H	0.136
8	H	0.170
9	H	0.154
10	C	-0.399
11	O	-0.213
12	O	-0.069
13	N	0.016

	x	y	z	Total
	-3.516	0.001	1.127	3.692
CHELPG
AIM
ESP

	x	y	z
x	10.215	0.001	0.049
y	0.001	5.731	-0.000
z	0.049	-0.000	5.419

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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