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	hartrees
Energy at 0K	-361.155618
Energy at 298.15K
HF Energy	-361.155618
Nuclear repulsion energy	324.950370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3090	6.00
2	A'	3244	3085	10.02
3	A'	3235	3076	9.62
4	A'	3228	3070	6.58
5	A'	3216	3059	0.52
6	A'	1702	1618	40.09
7	A'	1678	1596	3.14
8	A'	1639	1559	163.74
9	A'	1524	1450	6.57
10	A'	1510	1436	23.88
11	A'	1409	1340	13.90
12	A'	1343	1278	6.11
13	A'	1215	1155	33.84
14	A'	1195	1136	0.79
15	A'	1155	1099	119.74
16	A'	1109	1054	5.88
17	A'	1052	1001	4.02
18	A'	1023	973	0.51
19	A'	848	807	28.86
20	A'	687	654	9.45
21	A'	623	593	0.06
22	A'	452	430	0.58
23	A'	259	246	2.49
24	A"	1020	970	0.25
25	A"	1000	951	0.05
26	A"	966	919	4.16
27	A"	874	831	0.00
28	A"	782	744	55.46
29	A"	698	664	20.60
30	A"	475	451	1.33
31	A"	421	400	0.00
32	A"	251	239	0.25
33	A"	120	114	0.16

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.051	-0.323
C3	-0.758	-1.677
C4	0.574	-2.104
C5	1.618	-1.181
C6	1.329	0.179
N7	-0.194	2.021
O8	-1.355	2.375
H9	-2.070	0.052
H10	-1.560	-2.409
H11	0.796	-3.168
H12	2.648	-1.522
H13	2.111	0.934

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3976	2.3980	2.7629	2.4048	1.3939	1.4353	2.2345	2.1406	3.3880	3.8495	3.3930	2.1371
C2	1.3976		1.3853	2.4114	2.8033	2.4328	2.4951	2.7151	1.0856	2.1473	3.3921	3.8891	3.4023
C3	2.3980	1.3853		1.3990	2.4266	2.7930	3.7399	4.0958	2.1704	1.0863	2.1537	3.4097	3.8786
C4	2.7629	2.4114	1.3990		1.3932	2.4050	4.1957	4.8772	3.4119	2.1563	1.0866	2.1541	3.4045
C5	2.4048	2.8033	2.4266	1.3932		1.3904	3.6786	4.6350	3.8882	3.4070	2.1500	1.0859	2.1716
C6	1.3939	2.4328	2.7930	2.4050	1.3904		2.3899	3.4682	3.4015	3.8792	3.3892	2.1531	1.0863
N7	1.4353	2.4951	3.7399	4.1957	3.6786	2.3899		1.2138	2.7188	4.6352	5.2821	4.5425	2.5480
O8	2.2345	2.7151	4.0958	4.8772	4.6350	3.4682	1.2138		2.4305	4.7885	5.9459	5.5875	3.7533
H9	2.1406	1.0856	2.1704	3.4119	3.8882	3.4015	2.7188	2.4305		2.5132	4.3108	4.9741	4.2723
H10	3.3880	2.1473	1.0863	2.1563	3.4070	3.8792	4.6352	4.7885	2.5132		2.4758	4.3011	4.9649
H11	3.8495	3.3921	2.1537	1.0866	2.1500	3.3892	5.2821	5.9459	4.3108	2.4758		2.4774	4.3073
H12	3.3930	3.8891	3.4097	2.1541	1.0859	2.1531	4.5425	5.5875	4.9741	4.3011	2.4774		2.5148
H13	2.1371	3.4023	3.8786	3.4045	2.1716	1.0863	2.5480	3.7533	4.2723	4.9649	4.3073	2.5148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.013	C1	C2	H9	118.554
C1	C6	C5	119.472	C1	C6	H13	118.481
C1	N7	O8	114.769	C2	C1	C6	121.262
C2	C1	N7	123.459	C2	C3	C4	120.013
C2	C3	H10	120.147	C3	C2	H9	122.433
C3	C4	C5	120.706	C3	C4	H11	119.577
C4	C3	H10	119.840	C4	C5	C6	119.535
C4	C5	H12	120.159	C5	C4	H11	119.717
C5	C6	H13	122.047	C6	C1	N7	115.280
C6	C5	H12	120.306

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HSEh1PBE/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	C	0.180
2	C	-0.143
3	C	-0.180
4	C	-0.145
5	C	-0.178
6	C	-0.151
7	N	-0.040
8	O	-0.285
9	H	0.201
10	H	0.183
11	H	0.182
12	H	0.182
13	H	0.194

	x	y	z	Total
	1.166	-3.522	0.000	3.710
CHELPG
AIM
ESP

	x	y	z
x	12.029	-1.686	0.000
y	-1.686	14.555	0.000
z	0.000	0.000	3.775

<r²>	247.772
(<r²>)^1/2	15.741

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)