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	hartrees
Energy at 0K	-361.199246
Energy at 298.15K
HF Energy	-361.199246
Nuclear repulsion energy	325.498370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3096	7.75
2	A'	3225	3092	11.97
3	A'	3215	3082	11.25
4	A'	3208	3075	7.05
5	A'	3197	3064	0.63
6	A'	1699	1629	55.38
7	A'	1672	1603	2.99
8	A'	1635	1567	159.03
9	A'	1517	1454	5.78
10	A'	1502	1439	23.85
11	A'	1396	1338	14.26
12	A'	1341	1285	6.43
13	A'	1208	1158	30.86
14	A'	1188	1139	1.27
15	A'	1148	1100	124.07
16	A'	1104	1058	7.14
17	A'	1048	1005	5.11
18	A'	1022	980	0.77
19	A'	846	811	33.48
20	A'	689	660	9.30
21	A'	623	598	0.06
22	A'	450	432	0.86
23	A'	259	249	2.29
24	A"	1020	978	0.55
25	A"	1003	961	0.02
26	A"	968	928	4.62
27	A"	871	835	0.00
28	A"	783	751	59.72
29	A"	701	672	34.04
30	A"	476	456	3.11
31	A"	421	403	0.00
32	A"	249	239	0.06
33	A"	117	112	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.050	-0.322
C3	-0.761	-1.674
C4	0.568	-2.104
C5	1.611	-1.184
C6	1.325	0.174
N7	-0.191	2.020
O8	-1.340	2.382
H9	-2.068	0.053
H10	-1.565	-2.403
H11	0.788	-3.167
H12	2.640	-1.527
H13	2.106	0.928

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3947	2.3943	2.7590	2.4010	1.3906	1.4371	2.2328	2.1385	3.3831	3.8448	3.3882	2.1323
C2	1.3947		1.3831	2.4071	2.7974	2.4264	2.4946	2.7193	1.0847	2.1443	3.3873	3.8824	3.3948
C3	2.3943	1.3831		1.3964	2.4218	2.7869	3.7381	4.0974	2.1659	1.0855	2.1509	3.4044	3.8717
C4	2.7590	2.4071	1.3964		1.3905	2.4005	4.1935	4.8748	3.4057	2.1537	1.0858	2.1513	3.3996
C5	2.4010	2.7974	2.4218	1.3905		1.3883	3.6767	4.6290	3.8815	3.4017	2.1470	1.0851	2.1693
C6	1.3906	2.4264	2.7869	2.4005	1.3883		2.3891	3.4608	3.3954	3.8723	3.3843	2.1505	1.0855
N7	1.4371	2.4946	3.7381	4.1935	3.6767	2.3891		1.2043	2.7194	4.6320	5.2791	4.5391	2.5443
O8	2.2328	2.7193	4.0974	4.8748	4.6290	3.4608	1.2043		2.4408	4.7907	5.9431	5.5790	3.7407
H9	2.1385	1.0847	2.1659	3.4057	3.8815	3.3954	2.7194	2.4408		2.5069	4.3037	4.9665	4.2653
H10	3.3831	2.1443	1.0855	2.1537	3.4017	3.8723	4.6320	4.7907	2.5069		2.4733	4.2956	4.9572
H11	3.8448	3.3873	2.1509	1.0858	2.1470	3.3843	5.2791	5.9431	4.3037	2.4733		2.4745	4.3020
H12	3.3882	3.8824	3.4044	2.1513	1.0851	2.1505	4.5391	5.5790	4.9665	4.2956	2.4745		2.5122
H13	2.1323	3.3948	3.8717	3.3996	2.1693	1.0855	2.5443	3.7407	4.2653	4.9572	4.3020	2.5122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.075	C1	C2	H9	118.664
C1	C6	C5	119.547	C1	C6	H13	118.378
C1	N7	O8	115.132	C2	C1	C6	121.186
C2	C1	N7	123.501	C2	C3	C4	119.998
C2	C3	H10	120.122	C3	C2	H9	122.261
C3	C4	C5	120.681	C3	C4	H11	119.590
C4	C3	H10	119.880	C4	C5	C6	119.513
C4	C5	H12	120.184	C5	C4	H11	119.729
C5	C6	H13	122.075	C6	C1	N7	115.313
C6	C5	H12	120.303

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBE1PBE/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	0.034
2	C	-0.138
3	C	-0.212
4	C	-0.181
5	C	-0.208
6	C	-0.160
7	N	-0.040
8	O	-0.210
9	H	0.236
10	H	0.219
11	H	0.218
12	H	0.218
13	H	0.225

	x	y	z	Total
	1.124	-3.504	0.000	3.680
CHELPG
AIM
ESP

	x	y	z
x	12.475	-1.628	0.000
y	-1.628	14.856	0.000
z	0.000	0.000	4.602

<r²>	247.724
(<r²>)^1/2	15.739

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)