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	hartrees
Energy at 0K	-323.775387
Energy at 298.15K	-323.784194
HF Energy	-323.775387
Nuclear repulsion energy	242.873516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3007	26.37
2	A	3106	3005	15.61
3	A	3103	3002	41.02
4	A	3096	2995	0.27
5	A	3044	2945	6.45
6	A	3037	2938	12.81
7	A	3032	2934	14.58
8	A	1732	1675	280.59
9	A	1509	1460	6.95
10	A	1496	1447	7.10
11	A	1487	1439	0.31
12	A	1483	1435	0.93
13	A	1422	1376	8.39
14	A	1407	1361	14.39
15	A	1370	1325	32.57
16	A	1370	1325	5.06
17	A	1208	1169	15.48
18	A	1158	1121	19.63
19	A	1154	1117	11.00
20	A	970	938	6.97
21	A	947	917	0.12
22	A	939	909	0.43
23	A	888	859	70.89
24	A	787	762	521.14
25	A	611	591	21.50
26	A	478	463	8.29
27	A	427	413	4.34
28	A	322	312	3.03
29	A	286	277	1.23
30	A	221	214	1.36
31	A	211	204	0.03
32	A	181	175	0.29
33	A	29	28	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.652	0.001	-1.401
C2	0.827	0.002	-0.323
H3	2.207	1.659	-0.344
H4	1.398	1.412	1.211
H5	0.519	2.136	-0.144
C6	1.263	1.389	0.129
H7	2.781	-0.892	-0.431
H8	1.463	-2.064	-0.292
H9	1.968	-1.128	1.121
C10	1.819	-1.090	0.042
O11	-0.429	-0.355	0.313
O12	-2.546	-0.119	0.156
N13	-1.520	0.122	-0.366

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0911	2.5062	3.0608	2.4815	2.1535	2.5033	2.4801	3.0601	2.1522	2.0573	3.5590	2.4091
C2	1.0911		2.1564	2.1610	2.1638	1.5222	2.1514	2.1622	2.1602	1.5202	1.4523	3.4084	2.3500
H3	2.5062	2.1564		1.7698	1.7662	1.0903	2.6157	3.7964	3.1576	2.8026	3.3815	5.0987	4.0316
H4	3.0608	2.1610	1.7698		1.7701	1.0906	3.1487	3.7876	2.6050	2.7936	2.6961	4.3603	3.5596
H5	2.4815	2.1638	1.7662	1.7701		1.0895	3.7907	4.3077	3.7890	3.4834	2.7040	3.8163	2.8747
C6	2.1535	1.5222	1.0903	1.0906	1.0895		2.7961	3.4838	2.7957	2.5417	2.4362	4.0958	3.0973
H7	2.5033	2.1514	2.6157	3.1487	3.7907	2.7961		1.7685	1.7678	1.0897	3.3381	5.4139	4.4188
H8	2.4801	2.1622	3.7964	3.7876	4.3077	3.4838	1.7685		1.7681	1.0892	2.6207	4.4785	3.6990
H9	3.0601	2.1602	3.1576	2.6050	3.7890	2.7957	1.7678	1.7681		1.0901	2.6449	4.7244	3.9922
C10	2.1522	1.5202	2.8026	2.7936	3.4834	2.5417	1.0897	1.0892	1.0901		2.3806	4.4728	3.5753
O11	2.0573	1.4523	3.3815	2.6961	2.7040	2.4362	3.3381	2.6207	2.6449	2.3806		2.1355	1.3705
O12	3.5590	3.4084	5.0987	4.3603	3.8163	4.0958	5.4139	4.4785	4.7244	4.4728	2.1355		1.1760
N13	2.4091	2.3500	4.0316	3.5596	2.8747	3.0973	4.4188	3.6990	3.9922	3.5753	1.3705	1.1760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.887	H1	C2	C10	109.924
H1	C2	O11	107.116	C2	C6	H3	110.162
C2	C6	H4	110.510	C2	C6	H5	110.799
C2	C10	H7	109.949	C2	C10	H8	110.834
C2	C10	H9	110.625	C2	O11	N13	112.681
H3	C6	H4	108.488	H3	C6	H5	108.244
H4	C6	H5	108.567	C6	C2	C10	113.325
C6	C2	O11	109.948	H7	C10	H8	108.521
H7	C10	H9	108.390	H8	C10	H9	108.452
C10	C2	O11	106.408	O11	N13	O12	113.763

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

using model chemistry: B3LYPultrafine/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	0.326
2	C	0.800
3	H	0.215
4	H	0.197
5	H	0.154
6	C	-0.804
7	H	0.215
8	H	0.154
9	H	0.197
10	C	-0.804
11	O	-0.425
12	O	-0.363
13	N	0.136

	x	y	z	Total
	2.752	0.000	-0.825	2.873
CHELPG
AIM
ESP

	x	y	z
x	11.353	0.000	0.047
y	0.000	7.782	0.000
z	0.047	0.000	7.272

<r²>	193.109
(<r²>)^1/2	13.896

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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