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	hartrees
Energy at 0K	-359.673827
Energy at 298.15K
HF Energy	-359.673827
Nuclear repulsion energy	327.030912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3123	5.71
2	A'	3114	3114	4.45
3	A'	3106	3106	1.43
4	A'	3104	3104	1.63
5	A'	3093	3093	1.09
6	A'	1638	1638	9.81
7	A'	1625	1625	3.02
8	A'	1564	1564	200.67
9	A'	1458	1458	9.92
10	A'	1446	1446	30.63
11	A'	1420	1420	15.93
12	A'	1275	1275	6.02
13	A'	1170	1170	73.75
14	A'	1140	1140	1.04
15	A'	1101	1101	96.47
16	A'	1057	1057	8.72
17	A'	1016	1016	17.02
18	A'	955	955	1.49
19	A'	819	819	22.91
20	A'	669	669	6.80
21	A'	601	601	0.14
22	A'	446	446	0.32
23	A'	254	254	2.15
24	A"	991	991	0.05
25	A"	975	975	0.04
26	A"	932	932	4.47
27	A"	835	835	0.00
28	A"	752	752	57.38
29	A"	667	667	23.59
30	A"	452	452	2.11
31	A"	404	404	0.02
32	A"	236	236	0.46
33	A"	111	111	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.592
C2	-1.042	-0.323
C3	-0.744	-1.665
C4	0.583	-2.082
C5	1.616	-1.161
C6	1.324	0.188
N7	-0.207	1.995
O8	-1.366	2.346
H9	-2.064	0.065
H10	-1.545	-2.408
H11	0.811	-3.150
H12	2.653	-1.502
H13	2.097	0.961

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3875	2.3768	2.7372	2.3842	1.3847	1.4182	2.2229	2.1308	3.3742	3.8293	3.3796	2.1294
C2	1.3875		1.3744	2.3944	2.7869	2.4213	2.4646	2.6893	1.0936	2.1437	3.3800	3.8782	3.3921
C3	2.3768	1.3744		1.3905	2.4129	2.7769	3.6995	4.0594	2.1766	1.0921	2.1500	3.4003	3.8687
C4	2.7372	2.3944	1.3905		1.3842	2.3881	4.1532	4.8381	3.4085	2.1522	1.0921	2.1496	3.3990
C5	2.3842	2.7869	2.4129	1.3842		1.3799	3.6447	4.6031	3.8791	3.3975	2.1460	1.0914	2.1755
C6	1.3847	2.4213	2.7769	2.3881	1.3799		2.3689	3.4488	3.3910	3.8688	3.3773	2.1493	1.0930
N7	1.4182	2.4646	3.6995	4.1532	3.6447	2.3689		1.2104	2.6787	4.6015	5.2452	4.5175	2.5259
O8	2.2229	2.6893	4.0594	4.8381	4.6031	3.4488	1.2104		2.3860	4.7573	5.9117	5.5636	3.7297
H9	2.1308	1.0936	2.1766	3.4085	3.8791	3.3910	2.6787	2.3860		2.5266	4.3134	4.9705	4.2570
H10	3.3742	2.1437	1.0921	2.1522	3.3975	3.8688	4.6015	4.7573	2.5266		2.4699	4.2939	4.9608
H11	3.8293	3.3800	2.1500	1.0921	2.1460	3.3773	5.2452	5.9117	4.3134	2.4699		2.4715	4.3075
H12	3.3796	3.8782	3.4003	2.1496	1.0914	2.1493	4.5175	5.5636	4.9705	4.2939	2.4715		2.5245
H13	2.1294	3.3921	3.8687	3.3990	2.1755	1.0930	2.5259	3.7297	4.2570	4.9608	4.3075	2.5245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.761	C1	C2	H9	117.882
C1	C6	C5	119.175	C1	C6	H13	118.021
C1	N7	O8	115.257	C2	C1	C6	121.715
C2	C1	N7	122.907	C2	C3	C4	119.993
C2	C3	H10	120.287	C3	C2	H9	123.357
C3	C4	C5	120.824	C3	C4	H11	119.511
C4	C3	H10	119.720	C4	C5	C6	119.531
C4	C5	H12	120.066	C5	C4	H11	119.665
C5	C6	H13	122.804	C6	C1	N7	115.378
C6	C5	H12	120.404

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: LSDA/6-311+G(3df,2p)

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	0.660
2	C	-0.106
3	C	0.028
4	C	-0.268
5	C	-0.046
6	C	-0.270
7	N	-0.504
8	O	-0.243
9	H	0.167
10	H	0.141
11	H	0.138
12	H	0.141
13	H	0.161

	x	y	z	Total
	1.234	-3.875	0.000	4.067
CHELPG
AIM
ESP

	x	y	z
x	13.992	-1.771	0.000
y	-1.771	17.177	0.000
z	0.000	0.000	7.048

<r²>	245.465
(<r²>)^1/2	15.667

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: LSDA/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)