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	hartrees
Energy at 0K	-361.475545
Energy at 298.15K
HF Energy	-361.475545
Nuclear repulsion energy	324.986671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3093	7.45
2	A'	3208	3088	13.53
3	A'	3198	3078	12.74
4	A'	3190	3071	8.12
5	A'	3179	3060	0.69
6	A'	1674	1612	29.04
7	A'	1655	1593	3.28
8	A'	1611	1551	177.44
9	A'	1508	1452	7.17
10	A'	1493	1437	27.73
11	A'	1385	1334	14.09
12	A'	1338	1288	6.73
13	A'	1201	1157	20.16
14	A'	1186	1142	1.17
15	A'	1136	1093	138.69
16	A'	1099	1058	7.21
17	A'	1042	1003	5.14
18	A'	1018	980	1.19
19	A'	838	806	35.78
20	A'	685	660	9.27
21	A'	622	599	0.08
22	A'	447	430	1.01
23	A'	256	247	2.29
24	A"	1015	977	0.52
25	A"	997	960	0.02
26	A"	963	927	4.61
27	A"	866	833	0.00
28	A"	779	750	60.06
29	A"	698	672	33.76
30	A"	473	456	3.00
31	A"	418	403	0.00
32	A"	247	237	0.08
33	A"	116	112	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.051	-0.323
C3	-0.762	-1.677
C4	0.568	-2.108
C5	1.612	-1.187
C6	1.327	0.173
N7	-0.189	2.024
O8	-1.341	2.390
H9	-2.070	0.051
H10	-1.567	-2.406
H11	0.787	-3.171
H12	2.642	-1.530
H13	2.109	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3966	2.3974	2.7629	2.4043	1.3927	1.4396	2.2394	2.1406	3.3863	3.8489	3.3915	2.1346
C2	1.3966		1.3843	2.4097	2.8003	2.4292	2.4997	2.7280	1.0847	2.1456	3.3901	3.8856	3.3981
C3	2.3974	1.3843		1.3980	2.4243	2.7898	3.7441	4.1073	2.1663	1.0857	2.1527	3.4071	3.8747
C4	2.7629	2.4097	1.3980		1.3920	2.4031	4.1998	4.8856	3.4080	2.1552	1.0860	2.1529	3.4019
C5	2.4043	2.8003	2.4243	1.3920		1.3895	3.6817	4.6387	3.8845	3.4044	2.1486	1.0853	2.1700
C6	1.3927	2.4292	2.7898	2.4031	1.3895		2.3926	3.4690	3.3987	3.8754	3.3870	2.1516	1.0856
N7	1.4396	2.4997	3.7441	4.1998	3.6817	2.3926		1.2086	2.7255	4.6383	5.2856	4.5437	2.5477
O8	2.2394	2.7280	4.1073	4.8856	4.6387	3.4690	1.2086		2.4500	4.8006	5.9542	5.5885	3.7485
H9	2.1406	1.0847	2.1663	3.4080	3.8845	3.3987	2.7255	2.4500		2.5072	4.3060	4.9698	4.2696
H10	3.3863	2.1456	1.0857	2.1552	3.4044	3.8754	4.6383	4.8006	2.5072		2.4751	4.2985	4.9604
H11	3.8489	3.3901	2.1527	1.0860	2.1486	3.3870	5.2856	5.9542	4.3060	2.4751		2.4763	4.3043
H12	3.3915	3.8856	3.4071	2.1529	1.0853	2.1516	4.5437	5.5885	4.9698	4.2985	2.4763		2.5125
H13	2.1346	3.3981	3.8747	3.4019	2.1700	1.0856	2.5477	3.7485	4.2696	4.9604	4.3043	2.5125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.103	C1	C2	H9	118.702
C1	C6	C5	119.573	C1	C6	H13	118.404
C1	N7	O8	115.200	C2	C1	C6	121.119
C2	C1	N7	123.600	C2	C3	C4	120.014
C2	C3	H10	120.124	C3	C2	H9	122.194
C3	C4	C5	120.661	C3	C4	H11	119.606
C4	C3	H10	119.862	C4	C5	C6	119.529
C4	C5	H12	120.188	C5	C4	H11	119.732
C5	C6	H13	122.023	C6	C1	N7	115.281
C6	C5	H12	120.284

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3PW91/6-311G*

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
1	C	0.038
2	C	-0.138
3	C	-0.208
4	C	-0.178
5	C	-0.205
6	C	-0.159
7	N	-0.042
8	O	-0.212
9	H	0.234
10	H	0.216
11	H	0.215
12	H	0.215
13	H	0.223

	x	y	z	Total
	1.145	-3.578	0.000	3.757
CHELPG
AIM
ESP

	x	y	z
x	12.531	-1.671	0.000
y	-1.671	15.041	0.000
z	0.000	0.000	4.604

<r²>	248.447
(<r²>)^1/2	15.762

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)