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	hartrees
Energy at 0K	-361.534292
Energy at 298.15K
HF Energy	-361.534292
Nuclear repulsion energy	325.622735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3090	7.86
2	A'	3227	3087	7.02
3	A'	3217	3077	6.59
4	A'	3210	3071	5.46
5	A'	3199	3061	0.51
6	A'	1695	1621	57.83
7	A'	1667	1595	2.50
8	A'	1630	1559	156.53
9	A'	1512	1447	5.72
10	A'	1497	1433	23.98
11	A'	1389	1329	14.40
12	A'	1338	1280	6.51
13	A'	1206	1154	30.61
14	A'	1186	1135	1.39
15	A'	1144	1095	122.49
16	A'	1101	1054	7.33
17	A'	1047	1001	5.25
18	A'	1022	977	0.76
19	A'	845	808	34.12
20	A'	689	659	9.36
21	A'	624	597	0.06
22	A'	450	431	0.87
23	A'	259	248	2.34
24	A"	1032	987	0.25
25	A"	1018	974	0.01
26	A"	978	935	4.54
27	A"	877	839	0.00
28	A"	788	754	56.96
29	A"	704	674	31.19
30	A"	478	457	2.95
31	A"	421	403	0.00
32	A"	249	238	0.10
33	A"	116	111	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.050	-0.322
C3	-0.759	-1.674
C4	0.569	-2.103
C5	1.611	-1.183
C6	1.325	0.175
N7	-0.193	2.020
O8	-1.342	2.381
H9	-2.066	0.052
H10	-1.561	-2.403
H11	0.789	-3.164
H12	2.639	-1.525
H13	2.104	0.928

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3942	2.3930	2.7572	2.3996	1.3901	1.4375	2.2334	2.1359	3.3800	3.8410	3.3849	2.1301
C2	1.3942		1.3825	2.4062	2.7966	2.4262	2.4940	2.7189	1.0828	2.1422	3.3844	3.8795	3.3925
C3	2.3930	1.3825		1.3959	2.4209	2.7863	3.7370	4.0964	2.1646	1.0834	2.1486	3.4014	3.8690
C4	2.7572	2.4062	1.3959		1.3899	2.3997	4.1922	4.8736	3.4036	2.1513	1.0837	2.1489	3.3971
C5	2.3996	2.7966	2.4209	1.3899		1.3877	3.6758	4.6281	3.8787	3.3987	2.1448	1.0829	2.1677
C6	1.3901	2.4262	2.7863	2.3997	1.3877		2.3889	3.4607	3.3929	3.8696	3.3815	2.1482	1.0834
N7	1.4375	2.4940	3.7370	4.1922	3.6758	2.3889		1.2043	2.7167	4.6293	5.2757	4.5366	2.5429
O8	2.2334	2.7189	4.0964	4.8736	4.6281	3.4607	1.2043		2.4388	4.7884	5.9398	5.5764	3.7393
H9	2.1359	1.0828	2.1646	3.4036	3.8787	3.3929	2.7167	2.4388		2.5059	4.3000	4.9616	4.2606
H10	3.3800	2.1422	1.0834	2.1513	3.3987	3.8696	4.6293	4.7884	2.5059		2.4703	4.2907	4.9524
H11	3.8410	3.3844	2.1486	1.0837	2.1448	3.3815	5.2757	5.9398	4.3000	2.4703		2.4716	4.2980
H12	3.3849	3.8795	3.4014	2.1489	1.0829	2.1482	4.5366	5.5764	4.9616	4.2907	2.4716		2.5104
H13	2.1301	3.3925	3.8690	3.3971	2.1677	1.0834	2.5429	3.7393	4.2606	4.9524	4.2980	2.5104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.037	C1	C2	H9	118.613
C1	C6	C5	119.501	C1	C6	H13	118.368
C1	N7	O8	115.145	C2	C1	C6	121.240
C2	C1	N7	123.458	C2	C3	C4	120.005
C2	C3	H10	120.135	C3	C2	H9	122.351
C3	C4	C5	120.689	C3	C4	H11	119.582
C4	C3	H10	119.860	C4	C5	C6	119.528
C4	C5	H12	120.175	C5	C4	H11	119.728
C5	C6	H13	122.131	C6	C1	N7	115.302
C6	C5	H12	120.297

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: mPW1PW91/6-311G**

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	-0.044
2	C	0.005
3	C	-0.110
4	C	-0.078
5	C	-0.105
6	C	-0.023
7	N	-0.030
8	O	-0.215
9	H	0.129
10	H	0.117
11	H	0.117
12	H	0.116
13	H	0.120

	x	y	z	Total
	1.131	-3.498	0.000	3.676
CHELPG
AIM
ESP

	x	y	z
x	12.516	-1.632	0.000
y	-1.632	14.890	0.000
z	0.000	0.000	4.703

<r²>	247.536
(<r²>)^1/2	15.733

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)