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	hartrees
Energy at 0K	-361.231215
Energy at 298.15K
HF Energy	-361.231215
Nuclear repulsion energy	325.499804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3098	7.94
2	A'	3224	3094	12.54
3	A'	3214	3084	12.21
4	A'	3207	3077	7.66
5	A'	3195	3066	0.57
6	A'	1695	1627	50.79
7	A'	1669	1601	3.24
8	A'	1631	1565	164.22
9	A'	1516	1455	6.05
10	A'	1501	1440	24.71
11	A'	1395	1339	14.21
12	A'	1341	1287	6.59
13	A'	1208	1159	30.13
14	A'	1188	1140	1.25
15	A'	1147	1100	125.64
16	A'	1103	1059	7.12
17	A'	1047	1005	5.12
18	A'	1023	981	0.91
19	A'	846	811	33.23
20	A'	689	661	9.52
21	A'	624	599	0.08
22	A'	451	433	0.83
23	A'	260	250	2.31
24	A"	1020	979	0.57
25	A"	1002	962	0.02
26	A"	968	929	4.66
27	A"	871	836	0.00
28	A"	783	752	59.67
29	A"	701	673	34.04
30	A"	476	457	3.07
31	A"	421	404	0.00
32	A"	249	239	0.07
33	A"	117	113	0.11

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	-0.192	2.020
O8	-1.341	2.382
H9	-2.068	0.053
H10	-1.564	-2.403
H11	0.788	-3.167
H12	2.641	-1.527
H13	2.106	0.928

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3949	2.3944	2.7591	2.4012	1.3908	1.4362	2.2328	2.1382	3.3830	3.8447	3.3882	2.1322
C2	1.3949		1.3829	2.4071	2.7976	2.4267	2.4939	2.7192	1.0845	2.1441	3.3871	3.8824	3.3948
C3	2.3944	1.3829		1.3966	2.4220	2.7871	3.7373	4.0972	2.1659	1.0853	2.1509	3.4044	3.8717
C4	2.7591	2.4071	1.3966		1.3906	2.4006	4.1928	4.8748	3.4058	2.1537	1.0856	2.1511	3.3995
C5	2.4012	2.7976	2.4220	1.3906		1.3882	3.6762	4.6292	3.8815	3.4018	2.1470	1.0848	2.1692
C6	1.3908	2.4267	2.7871	2.4006	1.3882		2.3888	3.4612	3.3954	3.8723	3.3842	2.1504	1.0853
N7	1.4362	2.4939	3.7373	4.1928	3.6762	2.3888		1.2047	2.7183	4.6311	5.2782	4.5386	2.5440
O8	2.2328	2.7192	4.0972	4.8748	4.6292	3.4612	1.2047		2.4400	4.7903	5.9429	5.5792	3.7409
H9	2.1382	1.0845	2.1659	3.4058	3.8815	3.3954	2.7183	2.4400		2.5071	4.3036	4.9664	4.2649
H10	3.3830	2.1441	1.0853	2.1537	3.4018	3.8723	4.6311	4.7903	2.5071		2.4732	4.2954	4.9569
H11	3.8447	3.3871	2.1509	1.0856	2.1470	3.3842	5.2782	5.9429	4.3036	2.4732		2.4743	4.3018
H12	3.3882	3.8824	3.4044	2.1511	1.0848	2.1504	4.5386	5.5792	4.9664	4.2954	2.4743		2.5123
H13	2.1322	3.3948	3.8717	3.3995	2.1692	1.0853	2.5440	3.7409	4.2649	4.9569	4.3018	2.5123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.078	C1	C2	H9	118.637
C1	C6	C5	119.551	C1	C6	H13	118.361
C1	N7	O8	115.163	C2	C1	C6	121.178
C2	C1	N7	123.492	C2	C3	C4	119.998
C2	C3	H10	120.129	C3	C2	H9	122.285
C3	C4	C5	120.682	C3	C4	H11	119.588
C4	C3	H10	119.873	C4	C5	C6	119.512
C4	C5	H12	120.179	C5	C4	H11	119.731
C5	C6	H13	122.088	C6	C1	N7	115.330
C6	C5	H12	120.309

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HSEh1PBE/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	0.035
2	C	-0.141
3	C	-0.211
4	C	-0.181
5	C	-0.208
6	C	-0.161
7	N	-0.038
8	O	-0.211
9	H	0.236
10	H	0.219
11	H	0.218
12	H	0.218
13	H	0.225

	x	y	z	Total
	1.135	-3.529	0.000	3.707
CHELPG
AIM
ESP

	x	y	z
x	12.495	-1.640	0.000
y	-1.640	14.907	0.000
z	0.000	0.000	4.603

<r²>	247.731
(<r²>)^1/2	15.739

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)