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	hartrees
Energy at 0K	-319.459084
Energy at 298.15K	-319.467388
Nuclear repulsion energy	234.842241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3113	0.82
2	A	3487	3112	0.15
3	A	3485	3110	0.82
4	A	3483	3108	0.26
5	A	3335	2976	1.61
6	A	3314	2958	0.35
7	A	3314	2957	0.49
8	A	1683	1502	5.28
9	A	1675	1495	5.76
10	A	1673	1493	0.45
11	A	1668	1489	0.66
12	A	1642	1465	34.49
13	A	1570	1401	0.80
14	A	1554	1387	2.18
15	A	1462	1305	8.82
16	A	1422	1269	63.89
17	A	1286	1148	23.38
18	A	1244	1110	8.31
19	A	1213	1082	8.96
20	A	1064	949	191.62
21	A	1027	917	0.05
22	A	1021	911	3.35
23	A	1014	904	1.69
24	A	914	816	0.86
25	A	583	520	0.77
26	A	492	439	0.29
27	A	398	355	2.11
28	A	317	283	0.01
29	A	270	241	1.04
30	A	195	174	0.14
31	A	184	164	0.00
32	A	165	147	0.04
33	A	20	17	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	-0.553	0.001	1.377
C2	-0.820	-0.000	0.297
H3	-2.524	1.368	0.519
H4	-1.828	1.341	-1.130
H5	-0.970	2.194	0.190
C6	-1.586	1.315	-0.057
H7	-2.591	-1.276	0.535
H8	-1.082	-2.185	0.220
H9	-1.894	-1.308	-1.112
C10	-1.652	-1.279	-0.039
O11	0.447	-0.044	-0.499
O12	2.658	-0.013	-0.159
N13	1.565	0.015	0.493

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1119	2.5469	3.1150	2.5272	2.2018	2.5485	2.5291	3.1156	2.2030	2.1259	3.5587	2.2952
C2	1.1119		2.1958	2.2027	2.2015	1.5629	2.1955	2.2013	2.2021	1.5624	1.4976	3.5078	2.3939
H3	2.5469	2.1958		1.7894	1.7893	1.1008	2.6451	3.8456	3.1963	2.8425	3.4428	5.4047	4.3071
H4	3.1150	2.2027	1.7894		1.7900	1.1005	3.1947	3.8486	2.6500	2.8442	2.7373	4.7851	3.9886
H5	2.5272	2.2015	1.7893	1.7900		1.1007	3.8451	4.3797	3.8482	3.5467	2.7365	4.2606	3.3569
C6	2.2018	1.5629	1.1008	1.1005	1.1007		2.8418	3.5469	2.8443	2.5957	2.4855	4.4482	3.4536
H7	2.5485	2.1955	2.6451	3.1947	3.8451	2.8418		1.7894	1.7893	1.1009	3.4381	5.4430	4.3527
H8	2.5291	2.2013	3.8456	3.8486	4.3797	3.5469	1.7894		1.7899	1.1006	2.7276	4.3408	3.4527
H9	3.1156	2.2021	3.1963	2.6500	3.8482	2.8443	1.7893	1.7899		1.1006	2.7305	4.8270	4.0366
C10	2.2030	1.5624	2.8425	2.8442	3.5467	2.5957	1.1009	1.1006	1.1006		2.4790	4.4933	3.5086
O11	2.1259	1.4976	3.4428	2.7373	2.7365	2.4855	3.4381	2.7276	2.7305	2.4790		2.2365	1.4960
O12	3.5587	3.5078	5.4047	4.7851	4.2606	4.4482	5.4430	4.3408	4.8270	4.4933	2.2365		1.2723
N13	2.2952	2.3939	4.3071	3.9886	3.3569	3.4536	4.3527	3.4527	4.0366	3.5086	1.4960	1.2723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.653	H1	C2	C10	109.777
H1	C2	O11	108.204	C2	C6	H3	109.827
C2	C6	H4	110.382	C2	C6	H5	110.280
C2	C10	H7	109.834	C2	C10	H8	110.302
C2	C10	H9	110.365	C2	O11	N13	106.204
H3	C6	H4	108.754	H3	C6	H5	108.737
H4	C6	H5	108.819	C6	C2	C10	112.311
C6	C2	O11	108.588	H7	C10	H8	108.747
H7	C10	H9	108.741	H8	C10	H9	108.811
C10	C2	O11	108.203	O11	N13	O12	107.512

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

using model chemistry: B3LYP/STO-3G

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	0.089
2	C	0.035
3	H	0.081
4	H	0.082
5	H	0.082
6	C	-0.224
7	H	0.081
8	H	0.082
9	H	0.082
10	C	-0.224
11	O	-0.116
12	O	-0.084
13	N	0.034

	x	y	z	Total
	-2.039	0.020	0.401	2.078
CHELPG
AIM
ESP

	x	y	z
x	6.587	0.005	-0.012
y	0.005	3.044	0.011
z	-0.012	0.011	2.945

<r²>	200.523
(<r²>)^1/2	14.161

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

using model chemistry: B3LYP/STO-3G

States and conformations

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