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	hartrees
Energy at 0K	-361.568619
Energy at 298.15K
HF Energy	-361.568619
Nuclear repulsion energy	323.567734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3086	9.71
2	A'	3215	3082	15.42
3	A'	3204	3072	13.38
4	A'	3197	3065	6.59
5	A'	3186	3054	1.14
6	A'	1651	1583	1.60
7	A'	1644	1576	1.71
8	A'	1578	1513	162.85
9	A'	1505	1443	9.30
10	A'	1489	1428	43.86
11	A'	1388	1331	13.05
12	A'	1338	1282	7.23
13	A'	1201	1151	12.85
14	A'	1188	1139	0.71
15	A'	1128	1082	140.36
16	A'	1097	1051	6.63
17	A'	1037	995	3.17
18	A'	1012	970	0.98
19	A'	830	795	31.72
20	A'	673	645	8.36
21	A'	612	587	0.05
22	A'	440	422	0.71
23	A'	249	239	2.51
24	A"	1012	971	0.14
25	A"	996	955	0.06
26	A"	960	921	3.51
27	A"	868	833	0.00
28	A"	776	744	53.38
29	A"	689	661	16.67
30	A"	466	446	1.03
31	A"	414	397	0.00
32	A"	246	236	0.34
33	A"	120	115	0.17

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.054	-0.327
C3	-0.756	-1.684
C4	0.582	-2.110
C5	1.627	-1.182
C6	1.336	0.182
N7	-0.197	2.029
O8	-1.373	2.382
H9	-2.072	0.048
H10	-1.556	-2.419
H11	0.805	-3.173
H12	2.658	-1.522
H13	2.115	0.938

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4032	2.4062	2.7718	2.4129	1.3995	1.4432	2.2493	2.1441	3.3961	3.8579	3.4011	2.1422
C2	1.4032		1.3897	2.4196	2.8139	2.4431	2.5074	2.7274	1.0851	2.1513	3.3996	3.8993	3.4121
C3	2.4062	1.3897		1.4041	2.4360	2.8039	3.7558	4.1126	2.1754	1.0859	2.1577	3.4181	3.8890
C4	2.7718	2.4196	1.4041		1.3983	2.4134	4.2123	4.8987	3.4205	2.1602	1.0861	2.1579	3.4124
C5	2.4129	2.8139	2.4360	1.3983		1.3949	3.6932	4.6582	3.8982	3.4155	2.1541	1.0854	2.1753
C6	1.3995	2.4431	2.8039	2.4134	1.3949		2.4002	3.4890	3.4103	3.8897	3.3970	2.1572	1.0857
N7	1.4432	2.5074	3.7558	4.2123	3.6932	2.4002		1.2275	2.7280	4.6513	5.2982	4.5567	2.5568
O8	2.2493	2.7274	4.1126	4.8987	4.6582	3.4890	1.2275		2.4362	4.8039	5.9666	5.6113	3.7749
H9	2.1441	1.0851	2.1754	3.4205	3.8982	3.4103	2.7280	2.4362		2.5200	4.3192	4.9836	4.2807
H10	3.3961	2.1513	1.0859	2.1602	3.4155	3.8897	4.6513	4.8039	2.5200		2.4795	4.3085	4.9749
H11	3.8579	3.3996	2.1577	1.0861	2.1541	3.3970	5.2982	5.9666	4.3192	2.4795		2.4811	4.3147
H12	3.4011	3.8993	3.4181	2.1579	1.0854	2.1572	4.5567	5.6113	4.9836	4.3085	2.4811		2.5194
H13	2.1422	3.4121	3.8890	3.4124	2.1753	1.0857	2.5568	3.7749	4.2807	4.9749	4.3147	2.5194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.980	C1	C2	H9	118.449
C1	C6	C5	119.417	C1	C6	H13	118.530
C1	N7	O8	114.514	C2	C1	C6	121.311
C2	C1	N7	123.497	C2	C3	C4	120.007
C2	C3	H10	120.191	C3	C2	H9	122.572
C3	C4	C5	120.742	C3	C4	H11	119.553
C4	C3	H10	119.802	C4	C5	C6	119.543
C4	C5	H12	120.116	C5	C4	H11	119.705
C5	C6	H13	122.053	C6	C1	N7	115.192
C6	C5	H12	120.341

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: TPSSh/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	0.169
2	C	-0.083
3	C	-0.133
4	C	-0.097
5	C	-0.130
6	C	-0.091
7	N	-0.052
8	O	-0.286
9	H	0.152
10	H	0.135
11	H	0.134
12	H	0.134
13	H	0.147

	x	y	z	Total
	1.202	-3.595	0.000	3.790
CHELPG
AIM
ESP

	x	y	z
x	12.301	-1.776	0.000
y	-1.776	15.009	0.000
z	0.000	0.000	3.837

<r²>	249.596
(<r²>)^1/2	15.799

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)