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	hartrees
Energy at 0K	-323.783424
Energy at 298.15K	-323.792244
HF Energy	-323.783424
Nuclear repulsion energy	243.012107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	2997	27.32
2	A	3111	2994	16.05
3	A	3109	2993	41.87
4	A	3101	2985	0.22
5	A	3048	2934	6.87
6	A	3040	2926	12.33
7	A	3036	2923	15.17
8	A	1740	1675	277.00
9	A	1510	1453	7.39
10	A	1497	1441	6.53
11	A	1488	1433	0.38
12	A	1483	1428	0.85
13	A	1425	1371	9.08
14	A	1409	1356	14.70
15	A	1373	1322	31.22
16	A	1372	1321	5.11
17	A	1209	1163	15.68
18	A	1160	1117	20.33
19	A	1156	1113	10.89
20	A	974	938	7.65
21	A	948	913	0.13
22	A	940	905	0.42
23	A	891	857	79.23
24	A	795	766	506.86
25	A	614	591	21.60
26	A	480	462	7.35
27	A	429	413	4.31
28	A	325	313	2.89
29	A	288	277	1.11
30	A	223	215	1.30
31	A	211	203	0.03
32	A	183	176	0.30
33	A	34	33	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.560	0.000	-1.360
C2	0.818	-0.000	-0.299
H3	2.521	1.312	-0.480
H4	1.779	1.311	1.125
H5	0.990	2.155	-0.214
C6	1.571	1.273	0.055
H7	2.522	-1.311	-0.481
H8	0.991	-2.155	-0.215
H9	1.780	-1.311	1.124
C10	1.572	-1.273	0.054
O11	-0.440	-0.000	0.433
O12	-2.567	-0.001	0.155
N13	-1.552	0.001	-0.438

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0916	2.5175	3.0621	2.4785	2.1549	2.5176	2.4784	3.0621	2.1550	2.0524	3.4748	2.3044
C2	1.0916		2.1574	2.1610	2.1639	1.5213	2.1574	2.1639	2.1610	1.5213	1.4549	3.4152	2.3736
H3	2.5175	2.1574		1.7682	1.7681	1.0907	2.6224	3.7987	3.1630	2.8050	3.3647	5.2928	4.2787
H4	3.0621	2.1610	1.7682		1.7682	1.0907	3.1627	3.7987	2.6224	2.8050	2.6689	4.6423	3.9055
H5	2.4785	2.1639	1.7681	1.7682		1.0897	3.7987	4.3106	3.7988	3.4878	2.6665	4.1759	3.3396
C6	2.1549	1.5213	1.0907	1.0907	1.0897		2.8049	3.4878	2.8051	2.5467	2.4104	4.3312	3.4081
H7	2.5176	2.1574	2.6224	3.1627	3.7987	2.8049		1.7681	1.7682	1.0907	3.3647	5.2931	4.2795
H8	2.4784	2.1639	3.7987	3.7987	4.3106	3.4878	1.7681		1.7682	1.0897	2.6664	4.1763	3.3414
H9	3.0621	2.1610	3.1630	2.6224	3.7988	2.8051	1.7682	1.7682		1.0907	2.6687	4.6423	3.9062
C10	2.1550	1.5213	2.8050	2.8050	3.4878	2.5467	1.0907	1.0897	1.0907		2.4104	4.3314	3.4091
O11	2.0524	1.4549	3.3647	2.6689	2.6665	2.4104	3.3647	2.6664	2.6687	2.4104		2.1454	1.4120
O12	3.4748	3.4152	5.2928	4.6423	4.1759	4.3312	5.2931	4.1763	4.6423	4.3314	2.1454		1.1757
N13	2.3044	2.3736	4.2787	3.9055	3.3396	3.4081	4.2795	3.3414	3.9062	3.4091	1.4120	1.1757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.035	H1	C2	C10	110.037
H1	C2	O11	106.537	C2	C6	H3	110.279
C2	C6	H4	110.566	C2	C6	H5	110.859
C2	C10	H7	110.280	C2	C10	H8	110.859
C2	C10	H9	110.565	C2	O11	N13	111.762
H3	C6	H4	108.308	H3	C6	H5	108.374
H4	C6	H5	108.376	C6	C2	C10	113.648
C6	C2	O11	108.153	H7	C10	H8	108.374
H7	C10	H9	108.307	H8	C10	H9	108.376
C10	C2	O11	108.148	O11	N13	O12	111.676

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

using model chemistry: B3LYP/Def2TZVPP

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	0.065
2	C	0.143
3	H	0.076
4	H	0.086
5	H	0.090
6	C	-0.239
7	H	0.076
8	H	0.090
9	H	0.086
10	C	-0.239
11	O	-0.187
12	O	-0.170
13	N	0.123

	x	y	z	Total
	2.691	0.001	-0.790	2.805
CHELPG
AIM
ESP

	x	y	z
x	10.941	-0.000	0.023
y	-0.000	7.311	-0.000
z	0.023	-0.000	6.755

<r²>	192.810
(<r²>)^1/2	13.886

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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