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	hartrees
Energy at 0K	-323.442927
Energy at 298.15K	-323.451718
Nuclear repulsion energy	240.133996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3014	24.80
2	A	3181	3011	13.55
3	A	3175	3006	35.69
4	A	3170	3001	2.36
5	A	3094	2929	7.94
6	A	3084	2919	12.66
7	A	3081	2917	15.61
8	A	1665	1576	224.76
9	A	1557	1474	11.44
10	A	1544	1462	10.30
11	A	1536	1454	1.18
12	A	1530	1448	2.04
13	A	1472	1393	10.86
14	A	1455	1378	19.11
15	A	1408	1333	8.46
16	A	1392	1318	37.67
17	A	1245	1179	17.37
18	A	1200	1136	12.10
19	A	1180	1117	35.86
20	A	988	935	0.09
21	A	975	923	1.99
22	A	963	912	21.95
23	A	900	852	21.95
24	A	791	749	449.15
25	A	589	557	11.55
26	A	481	455	4.49
27	A	423	401	6.30
28	A	324	307	1.24
29	A	279	264	1.15
30	A	213	202	1.23
31	A	207	196	0.06
32	A	179	169	0.56
33	A	40	38	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	0.560	0.000	-1.366
C2	0.838	-0.000	-0.306
H3	2.535	1.319	-0.484
H4	1.789	1.306	1.126
H5	0.994	2.155	-0.212
C6	1.583	1.274	0.053
H7	2.535	-1.319	-0.484
H8	0.995	-2.155	-0.212
H9	1.789	-1.306	1.126
C10	1.583	-1.274	0.053
O11	-0.427	-0.000	0.453
O12	-2.602	-0.000	0.157
N13	-1.569	0.000	-0.452

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0960	2.5329	3.0700	2.4830	2.1640	2.5331	2.4830	3.0700	2.1641	2.0696	3.5102	2.3177
C2	1.0960		2.1561	2.1585	2.1630	1.5188	2.1562	2.1630	2.1584	1.5189	1.4755	3.4718	2.4122
H3	2.5329	2.1561		1.7746	1.7740	1.0938	2.6374	3.8099	3.1682	2.8137	3.3749	5.3423	4.3109
H4	3.0700	2.1585	1.7746		1.7727	1.0930	3.1685	3.7951	2.6122	2.8022	2.6587	4.6826	3.9332
H5	2.4830	2.1630	1.7740	1.7727		1.0923	3.8101	4.3106	3.7951	3.4898	2.6661	4.2093	3.3577
C6	2.1640	1.5188	1.0938	1.0930	1.0923		2.8139	3.4897	2.8020	2.5484	2.4133	4.3763	3.4372
H7	2.5331	2.1562	2.6374	3.1685	3.8101	2.8139		1.7741	1.7746	1.0938	3.3751	5.3426	4.3112
H8	2.4830	2.1630	3.8099	3.7951	4.3106	3.4897	1.7741		1.7727	1.0923	2.6661	4.2094	3.3581
H9	3.0700	2.1584	3.1682	2.6122	3.7951	2.8020	1.7746	1.7727		1.0930	2.6587	4.6827	3.9334
C10	2.1641	1.5189	2.8137	2.8022	3.4898	2.5484	1.0938	1.0923	1.0930		2.4134	4.3765	3.4376
O11	2.0696	1.4755	3.3749	2.6587	2.6661	2.4133	3.3751	2.6661	2.6587	2.4134		2.1954	1.4569
O12	3.5102	3.4718	5.3423	4.6826	4.2093	4.3763	5.3426	4.2094	4.6827	4.3765	2.1954		1.1988
N13	2.3177	2.4122	4.3109	3.9332	3.3577	3.4372	4.3112	3.3581	3.9334	3.4376	1.4569	1.1988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.663	H1	C2	C10	110.666
H1	C2	O11	106.245	C2	C6	H3	110.165
C2	C6	H4	110.407	C2	C6	H5	110.810
C2	C10	H7	110.175	C2	C10	H8	110.801
C2	C10	H9	110.398	C2	O11	N13	110.686
H3	C6	H4	108.485	H3	C6	H5	108.483
H4	C6	H5	108.425	C6	C2	C10	114.057
C6	C2	O11	107.396	H7	C10	H8	108.487
H7	C10	H9	108.485	H8	C10	H9	108.427
C10	C2	O11	107.403	O11	N13	O12	111.145

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

using model chemistry: mPW1PW91/6-31G

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	0.192
2	C	0.028
3	H	0.170
4	H	0.186
5	H	0.182
6	C	-0.470
7	H	0.170
8	H	0.182
9	H	0.186
10	C	-0.470
11	O	-0.402
12	O	-0.250
13	N	0.296

	x	y	z	Total
	3.014	0.000	-1.060	3.195
CHELPG
AIM
ESP

	x	y	z
x	10.011	0.000	-0.047
y	0.000	5.698	0.000
z	-0.047	0.000	5.523

<r²>	196.228
(<r²>)^1/2	14.008

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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