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	hartrees
Energy at 0K	-361.257073
Energy at 298.15K
HF Energy	-360.826140
Nuclear repulsion energy	324.542386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3094	4.69
2	A'	3234	3089	7.54
3	A'	3224	3079	6.89
4	A'	3218	3073	5.55
5	A'	3206	3062	0.44
6	A'	1642	1568	0.87
7	A'	1638	1564	0.78
8	A'	1555	1485	114.50
9	A'	1501	1433	10.72
10	A'	1481	1415	45.60
11	A'	1385	1322	12.77
12	A'	1335	1275	6.98
13	A'	1203	1149	19.20
14	A'	1188	1135	0.62
15	A'	1139	1088	126.76
16	A'	1097	1048	4.78
17	A'	1039	992	2.86
18	A'	1015	969	0.80
19	A'	835	797	31.16
20	A'	679	648	7.80
21	A'	618	590	0.04
22	A'	446	426	0.87
23	A'	258	247	2.10
24	A"	1009	963	0.65
25	A"	987	943	0.06
26	A"	966	923	3.34
27	A"	881	841	0.00
28	A"	790	755	45.93
29	A"	700	668	14.67
30	A"	480	458	0.94
31	A"	420	401	0.00
32	A"	250	239	0.42
33	A"	114	109	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.050	-0.326
C3	-0.753	-1.680
C4	0.580	-2.105
C5	1.622	-1.179
C6	1.330	0.182
N7	-0.198	2.024
O8	-1.367	2.377
H9	-2.067	0.045
H10	-1.552	-2.412
H11	0.804	-3.166
H12	2.651	-1.517
H13	2.107	0.936

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3976	2.3979	2.7636	2.4049	1.3935	1.4415	2.2446	2.1390	3.3849	3.8472	3.3901	2.1346
C2	1.3976		1.3867	2.4137	2.8050	2.4338	2.4999	2.7210	1.0822	2.1455	3.3916	3.8878	3.4003
C3	2.3979	1.3867		1.3995	2.4270	2.7938	3.7459	4.1032	2.1688	1.0832	2.1519	3.4074	3.8764
C4	2.7636	2.4137	1.3995		1.3938	2.4068	4.2025	4.8870	3.4108	2.1541	1.0836	2.1522	3.4034
C5	2.4049	2.8050	2.4270	1.3938		1.3916	3.6842	4.6452	3.8866	3.4046	2.1484	1.0828	2.1703
C6	1.3935	2.4338	2.7938	2.4068	1.3916		2.3938	3.4777	3.3997	3.8770	3.3884	2.1514	1.0832
N7	1.4415	2.4999	3.7459	4.2025	3.6842	2.3938		1.2213	2.7221	4.6382	5.2858	4.5447	2.5490
O8	2.2446	2.7210	4.1032	4.8870	4.6452	3.4777	1.2213		2.4342	4.7921	5.9525	5.5950	3.7612
H9	2.1390	1.0822	2.1688	3.4108	3.8866	3.3997	2.7221	2.4342		2.5105	4.3072	4.9694	4.2681
H10	3.3849	2.1455	1.0832	2.1541	3.4046	3.8770	4.6382	4.7921	2.5105		2.4735	4.2966	4.9596
H11	3.8472	3.3916	2.1519	1.0836	2.1484	3.3884	5.2858	5.9525	4.3072	2.4735		2.4755	4.3040
H12	3.3901	3.8878	3.4074	2.1522	1.0828	2.1514	4.5447	5.5950	4.9694	4.2966	2.4755		2.5127
H13	2.1346	3.4003	3.8764	3.4034	2.1703	1.0832	2.5490	3.7612	4.2681	4.9596	4.3040	2.5127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.912	C1	C2	H9	118.658
C1	C6	C5	119.421	C1	C6	H13	118.517
C1	N7	O8	114.651	C2	C1	C6	121.386
C2	C1	N7	123.409	C2	C3	C4	120.069
C2	C3	H10	120.102	C3	C2	H9	122.430
C3	C4	C5	120.658	C3	C4	H11	119.595
C4	C3	H10	119.829	C4	C5	C6	119.554
C4	C5	H12	120.165	C5	C4	H11	119.747
C5	C6	H13	122.062	C6	C1	N7	115.205
C6	C5	H12	120.280

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/6-31G(2df,p)

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	0.277
2	C	-0.176
3	C	-0.110
4	C	-0.112
5	C	-0.115
6	C	-0.149
7	N	-0.027
8	O	-0.248
9	H	0.142
10	H	0.127
11	H	0.127
12	H	0.127
13	H	0.136

	x	y	z	Total
	1.069	-3.324	0.000	3.491
CHELPG
AIM
ESP

	x	y	z
x	12.248	-1.656	0.000
y	-1.656	14.859	0.000
z	0.000	0.000	4.591

<r²>	248.460
(<r²>)^1/2	15.763

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)