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	hartrees
Energy at 0K	-321.820959
Energy at 298.15K	-321.830279
Nuclear repulsion energy	247.985327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	2957	81.30
2	A	3263	2951	60.86
3	A	3257	2946	36.32
4	A	3251	2940	6.50
5	A	3230	2921	3.51
6	A	3195	2890	18.16
7	A	3187	2882	22.32
8	A	2009	1817	269.23
9	A	1643	1486	7.00
10	A	1628	1473	4.57
11	A	1619	1464	0.41
12	A	1616	1461	0.61
13	A	1564	1414	26.41
14	A	1555	1406	17.52
15	A	1524	1379	32.00
16	A	1494	1351	5.55
17	A	1320	1194	29.55
18	A	1300	1175	29.38
19	A	1248	1129	21.02
20	A	1122	1015	417.82
21	A	1097	992	225.81
22	A	1027	929	2.97
23	A	1016	919	0.26
24	A	943	853	0.22
25	A	706	639	5.20
26	A	525	475	0.87
27	A	478	433	4.54
28	A	356	322	0.08
29	A	301	272	0.47
30	A	244	221	0.41
31	A	233	211	0.07
32	A	170	154	1.13
33	A	86	78	0.46

Atom	x (Å)	y (Å)	z (Å)
H1	0.647	0.002	-1.400
C2	0.805	0.002	-0.328
H3	2.158	1.677	-0.323
H4	1.338	1.412	1.212
H5	0.472	2.128	-0.140
C6	1.217	1.390	0.134
H7	2.763	-0.876	-0.407
H8	1.457	-2.048	-0.290
H9	1.932	-1.121	1.123
C10	1.800	-1.078	0.048
O11	-0.433	-0.367	0.286
O12	-2.476	-0.137	0.161
N13	-1.488	0.139	-0.353

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0835	2.4992	3.0466	2.4769	2.1453	2.4962	2.4682	3.0457	2.1428	2.0360	3.4946	2.3819
C2	1.0835		2.1533	2.1541	2.1595	1.5194	2.1476	2.1524	2.1535	1.5163	1.4302	3.3200	2.2966
H3	2.4992	2.1533		1.7601	1.7544	1.0848	2.6249	3.7911	3.1578	2.8032	3.3565	5.0001	3.9571
H4	3.0466	2.1541	1.7601		1.7579	1.0845	3.1436	3.7738	2.6028	2.7869	2.6759	4.2488	3.4720
H5	2.4769	2.1595	1.7544	1.7579		1.0839	3.7868	4.2934	3.7791	3.4752	2.6885	3.7301	2.8006
C6	2.1453	1.5194	1.0848	1.0845	1.0839		2.7955	3.4726	2.7916	2.5373	2.4156	3.9966	3.0198
H7	2.4962	2.1476	2.6249	3.1436	3.7868	2.7955		1.7590	1.7585	1.0843	3.3098	5.3216	4.3705
H8	2.4682	2.1524	3.7911	3.7738	4.2934	3.4726	1.7590		1.7559	1.0831	2.5945	4.3966	3.6690
H9	3.0457	2.1535	3.1578	2.6028	3.7791	2.7916	1.7585	1.7559		1.0841	2.6200	4.6184	3.9323
C10	2.1428	1.5163	2.8032	2.7869	3.4752	2.5373	1.0843	1.0831	1.0841		2.3557	4.3801	3.5287
O11	2.0360	1.4302	3.3565	2.6759	2.6885	2.4156	3.3098	2.5945	2.6200	2.3557		2.0598	1.3329
O12	3.4946	3.3200	5.0001	4.2488	3.7301	3.9966	5.3216	4.3966	4.6184	4.3801	2.0598		1.1477
N13	2.3819	2.2966	3.9571	3.4720	2.8006	3.0198	4.3705	3.6690	3.9323	3.5287	1.3329	1.1477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.881	H1	C2	C10	109.896
H1	C2	O11	107.385	C2	C6	H3	110.447
C2	C6	H4	110.527	C2	C6	H5	110.995
C2	C10	H7	110.233	C2	C10	H8	110.685
C2	C10	H9	110.720	C2	O11	N13	112.396
H3	C6	H4	108.460	H3	C6	H5	107.996
H4	C6	H5	108.326	C6	C2	C10	113.404
C6	C2	O11	109.925	H7	C10	H8	108.502
H7	C10	H9	108.387	H8	C10	H9	108.237
C10	C2	O11	106.123	O11	N13	O12	112.055

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	H	0.211	-0.066	-0.025
2	C	0.005	0.535	0.585
3	H	0.214	0.072	0.168
4	H	0.220	0.107	0.206
5	H	0.225	0.072	0.168
6	C	-0.606	-0.332	-0.686
7	H	0.214	0.094	0.136
8	H	0.228	0.093	0.133
9	H	0.223	0.055	0.111
10	C	-0.615	-0.334	-0.495
11	O	-0.370	-0.231	-0.223
12	O	-0.273	-0.195	-0.174
13	N	0.325	0.131	0.095

	x	y	z	Total
	2.989	0.517	-0.910	3.167
CHELPG
AIM
ESP	2.961	0.550	-0.943	3.155

	x	y	z
x	8.668	0.008	-0.223
y	0.008	6.033	-0.082
z	-0.223	-0.082	5.587

<r²>	185.264
(<r²>)^1/2	13.611

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

using model chemistry: HF/6-311G*

States and conformations

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