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	hartrees
Energy at 0K	-361.433892
Energy at 298.15K
HF Energy	-361.433892
Nuclear repulsion energy	323.224377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3105	15.84
2	A'	3148	3103	10.50
3	A'	3139	3093	8.54
4	A'	3132	3087	6.64
5	A'	3121	3076	1.24
6	A'	1600	1577	1.21
7	A'	1591	1568	1.41
8	A'	1518	1496	155.77
9	A'	1466	1445	10.52
10	A'	1442	1421	79.44
11	A'	1356	1336	14.00
12	A'	1311	1292	8.81
13	A'	1175	1158	3.83
14	A'	1168	1151	1.18
15	A'	1082	1066	110.17
16	A'	1076	1060	65.29
17	A'	1017	1002	9.45
18	A'	1000	985	4.73
19	A'	805	793	52.40
20	A'	673	663	7.33
21	A'	615	606	0.24
22	A'	434	428	2.27
23	A'	251	248	1.83
24	A"	957	943	0.10
25	A"	954	940	0.03
26	A"	924	911	2.72
27	A"	837	825	0.00
28	A"	744	734	65.12
29	A"	635	626	15.34
30	A"	447	440	1.64
31	A"	400	394	0.00
32	A"	230	226	0.38
33	A"	109	107	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.059	-0.325
C3	-0.772	-1.684
C4	0.561	-2.121
C5	1.613	-1.201
C6	1.332	0.164
N7	-0.177	2.035
O8	-1.336	2.421
H9	-2.079	0.049
H10	-1.579	-2.413
H11	0.777	-3.187
H12	2.642	-1.549
H13	2.119	0.914

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4032	2.4062	2.7737	2.4136	1.3999	1.4506	2.2624	2.1498	3.3972	3.8612	3.4026	2.1432
C2	1.4032		1.3886	2.4193	2.8119	2.4409	2.5195	2.7599	1.0866	2.1514	3.4005	3.8987	3.4117
C3	2.4062	1.3886		1.4037	2.4337	2.8008	3.7660	4.1432	2.1707	1.0874	2.1589	3.4175	3.8874
C4	2.7737	2.4193	1.4037		1.3975	2.4121	4.2212	4.9225	3.4183	2.1604	1.0874	2.1583	3.4120
C5	2.4136	2.8119	2.4337	1.3975		1.3937	3.6975	4.6702	3.8980	3.4145	2.1551	1.0868	2.1747
C6	1.3999	2.4409	2.8008	2.4121	1.3937		2.4032	3.4942	3.4133	3.8881	3.3971	2.1568	1.0873
N7	1.4506	2.5195	3.7660	4.2212	3.6975	2.4032		1.2215	2.7497	4.6634	5.3084	4.5597	2.5551
O8	2.2624	2.7599	4.1432	4.9225	4.6702	3.4942	1.2215		2.4854	4.8398	5.9929	5.6200	3.7694
H9	2.1498	1.0866	2.1707	3.4183	3.8980	3.4133	2.7497	2.4854		2.5124	4.3167	4.9848	4.2868
H10	3.3972	2.1514	1.0874	2.1604	3.4145	3.8881	4.6634	4.8398	2.5124		2.4804	4.3092	4.9749
H11	3.8612	3.4005	2.1589	1.0874	2.1551	3.3971	5.3084	5.9929	4.3167	2.4804		2.4826	4.3154
H12	3.4026	3.8987	3.4175	2.1583	1.0868	2.1568	4.5597	5.6200	4.9848	4.3092	2.4826		2.5179
H13	2.1432	3.4117	3.8874	3.4120	2.1747	1.0873	2.5551	3.7694	4.2868	4.9749	4.3154	2.5179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.055	C1	C2	H9	118.862
C1	C6	C5	119.541	C1	C6	H13	118.480
C1	N7	O8	115.437	C2	C1	C6	121.105
C2	C1	N7	123.970	C2	C3	C4	120.083
C2	C3	H10	120.171	C3	C2	H9	122.083
C3	C4	C5	120.636	C3	C4	H11	119.603
C4	C3	H10	119.746	C4	C5	C6	119.580
C4	C5	H12	120.116	C5	C4	H11	119.762
C5	C6	H13	121.979	C6	C1	N7	114.926
C6	C5	H12	120.304

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B97D3/TZVP

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	-0.108
2	C	-0.097
3	C	-0.057
4	C	-0.069
5	C	-0.054
6	C	-0.108
7	N	0.163
8	O	-0.162
9	H	0.103
10	H	0.100
11	H	0.101
12	H	0.099
13	H	0.089

	x	y	z	Total
	1.170	-3.835	0.000	4.009
CHELPG
AIM
ESP

	x	y	z
x	13.414	-1.859	0.000
y	-1.859	16.652	0.000
z	0.000	0.000	6.037

<r²>	251.437
(<r²>)^1/2	15.857

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)