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	hartrees
Energy at 0K	-361.447054
Energy at 298.15K
HF Energy	-361.447054
Nuclear repulsion energy	324.545253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3230	9.50
2	A'	3228	3228	0.80
3	A'	3214	3214	3.32
4	A'	3204	3204	0.81
5	A'	3195	3195	1.67
6	A'	1729	1729	106.97
7	A'	1684	1684	0.13
8	A'	1656	1656	106.06
9	A'	1507	1507	3.68
10	A'	1491	1491	16.98
11	A'	1375	1375	13.85
12	A'	1318	1318	5.44
13	A'	1202	1202	45.35
14	A'	1170	1170	1.26
15	A'	1148	1148	88.05
16	A'	1098	1098	4.60
17	A'	1048	1048	5.08
18	A'	1016	1016	0.06
19	A'	843	843	33.77
20	A'	683	683	9.41
21	A'	619	619	0.06
22	A'	450	450	0.68
23	A'	267	267	1.83
24	A"	1028	1028	0.08
25	A"	1004	1004	0.11
26	A"	962	962	3.86
27	A"	862	862	0.21
28	A"	778	778	57.16
29	A"	701	701	29.93
30	A"	474	474	3.94
31	A"	415	415	0.01
32	A"	257	257	0.16
33	A"	113	113	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.057	-0.321
C3	-0.763	-1.679
C4	0.569	-2.110
C5	1.615	-1.188
C6	1.329	0.177
N7	-0.191	2.031
O8	-1.341	2.385
H9	-2.081	0.047
H10	-1.570	-2.410
H11	0.789	-3.177
H12	2.648	-1.531
H13	2.115	0.931

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3978	2.3972	2.7630	2.4049	1.3928	1.4494	2.2375	2.1519	3.3897	3.8524	3.3956	2.1421
C2	1.3978		1.3890	2.4176	2.8091	2.4369	2.5058	2.7212	1.0884	2.1515	3.4005	3.8977	3.4102
C3	2.3972	1.3890		1.4006	2.4283	2.7960	3.7530	4.1048	2.1713	1.0891	2.1574	3.4144	3.8852
C4	2.7630	2.4176	1.4006		1.3940	2.4092	4.2097	4.8842	3.4172	2.1600	1.0894	2.1576	3.4111
C5	2.4049	2.8091	2.4283	1.3940		1.3943	3.6908	4.6374	3.8971	3.4113	2.1535	1.0886	2.1770
C6	1.3928	2.4369	2.7960	2.4092	1.3943		2.3975	3.4647	3.4124	3.8851	3.3966	2.1583	1.0897
N7	1.4494	2.5058	3.7530	4.2097	3.6908	2.3975		1.2028	2.7399	4.6501	5.2989	4.5553	2.5554
O8	2.2375	2.7212	4.1048	4.8842	4.6374	3.4647	1.2028		2.4530	4.8014	5.9560	5.5903	3.7496
H9	2.1519	1.0884	2.1713	3.4172	3.8971	3.4124	2.7399	2.4530		2.5101	4.3164	4.9857	4.2887
H10	3.3897	2.1515	1.0891	2.1600	3.4113	3.8851	4.6501	4.8014	2.5101		2.4801	4.3083	4.9743
H11	3.8524	3.4005	2.1574	1.0894	2.1535	3.3966	5.2989	5.9560	4.3164	2.4801		2.4824	4.3164
H12	3.3956	3.8977	3.4144	2.1576	1.0886	2.1583	4.5553	5.5903	4.9857	4.3083	2.4824		2.5193
H13	2.1421	3.4102	3.8852	3.4111	2.1770	1.0897	2.5554	3.7496	4.2887	4.9743	4.3164	2.5193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.677	C1	C2	H9	119.365
C1	C6	C5	119.285	C1	C6	H13	118.771
C1	N7	O8	114.739	C2	C1	C6	121.682
C2	C1	N7	123.301	C2	C3	C4	120.139
C2	C3	H10	120.020	C3	C2	H9	121.958
C3	C4	C5	120.669	C3	C4	H11	119.572
C4	C3	H10	119.841	C4	C5	C6	119.548
C4	C5	H12	120.205	C5	C4	H11	119.760
C5	C6	H13	121.944	C6	C1	N7	115.017
C6	C5	H12	120.247

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.484
2	C	1.045
3	C	0.558
4	C	0.706
5	C	0.608
6	C	0.749
7	N	-0.016
8	O	-0.486
9	H	-0.785
10	H	-0.709
11	H	-0.702
12	H	-0.692
13	H	-0.759

	x	y	z	Total
	1.053	-3.362	0.000	3.523
CHELPG
AIM
ESP

	x	y	z
x	13.559	-1.516	0.000
y	-1.516	16.080	0.000
z	0.000	0.000	6.987

<r²>	249.342
(<r²>)^1/2	15.791

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)