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	hartrees
Energy at 0K	-361.571790
Energy at 298.15K
HF Energy	-361.571790
Nuclear repulsion energy	326.148995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3095	7.44
2	A'	3223	3091	6.85
3	A'	3213	3082	5.64
4	A'	3206	3075	4.83
5	A'	3195	3064	0.48
6	A'	1687	1618	45.93
7	A'	1665	1597	2.13
8	A'	1624	1558	166.10
9	A'	1515	1453	6.69
10	A'	1500	1439	25.10
11	A'	1385	1328	14.19
12	A'	1343	1288	6.73
13	A'	1207	1157	27.17
14	A'	1186	1138	1.42
15	A'	1144	1097	126.44
16	A'	1103	1058	5.99
17	A'	1048	1005	5.65
18	A'	1027	985	0.99
19	A'	843	809	36.33
20	A'	687	659	9.41
21	A'	624	599	0.08
22	A'	450	432	1.08
23	A'	258	247	2.09
24	A"	1038	996	0.16
25	A"	1022	980	0.00
26	A"	981	941	4.40
27	A"	878	842	0.00
28	A"	791	759	50.82
29	A"	708	679	29.60
30	A"	477	458	2.52
31	A"	423	405	0.00
32	A"	248	238	0.18
33	A"	111	107	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.049	-0.321
C3	-0.761	-1.670
C4	0.564	-2.100
C5	1.605	-1.184
C6	1.322	0.171
N7	-0.188	2.016
O8	-1.333	2.384
H9	-2.065	0.049
H10	-1.562	-2.397
H11	0.782	-3.160
H12	2.631	-1.527
H13	2.102	0.921

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3914	2.3872	2.7513	2.3946	1.3873	1.4361	2.2330	2.1354	3.3729	3.8334	3.3785	2.1278
C2	1.3914		1.3797	2.4020	2.7915	2.4218	2.4911	2.7201	1.0811	2.1382	3.3785	3.8728	3.3875
C3	2.3872	1.3797		1.3930	2.4154	2.7799	3.7308	4.0946	2.1583	1.0818	2.1446	3.3945	3.8612
C4	2.7513	2.4020	1.3930		1.3867	2.3946	4.1848	4.8692	3.3962	2.1468	1.0820	2.1446	3.3898
C5	2.3946	2.7915	2.4154	1.3867		1.3849	3.6687	4.6224	3.8722	3.3915	2.1408	1.0813	2.1625
C6	1.3873	2.4218	2.7799	2.3946	1.3849		2.3839	3.4559	3.3891	3.8616	3.3751	2.1444	1.0819
N7	1.4361	2.4911	3.7308	4.1848	3.6687	2.3839		1.2025	2.7190	4.6222	5.2666	4.5278	2.5390
O8	2.2330	2.7201	4.0946	4.8692	4.6224	3.4559	1.2025		2.4471	4.7866	5.9340	5.5685	3.7341
H9	2.1354	1.0811	2.1583	3.3962	3.8722	3.3891	2.7190	2.4471		2.4974	4.2902	4.9535	4.2576
H10	3.3729	2.1382	1.0818	2.1468	3.3915	3.8616	4.6222	4.7866	2.4974		2.4649	4.2821	4.9429
H11	3.8334	3.3785	2.1446	1.0820	2.1408	3.3751	5.2666	5.9340	4.2902	2.4649		2.4671	4.2891
H12	3.3785	3.8728	3.3945	2.1446	1.0813	2.1444	4.5278	5.5685	4.9535	4.2821	2.4671		2.5039
H13	2.1278	3.3875	3.8612	3.3898	2.1625	1.0819	2.5390	3.7341	4.2576	4.9429	4.2891	2.5039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.963	C1	C2	H9	118.923
C1	C6	C5	119.488	C1	C6	H13	118.510
C1	N7	O8	115.332	C2	C1	C6	121.282
C2	C1	N7	123.525	C2	C3	C4	120.065
C2	C3	H10	120.123	C3	C2	H9	122.115
C3	C4	C5	120.670	C3	C4	H11	119.579
C4	C3	H10	119.812	C4	C5	C6	119.532
C4	C5	H12	120.169	C5	C4	H11	119.751
C5	C6	H13	122.002	C6	C1	N7	115.193
C6	C5	H12	120.299

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: mPW1PW91/cc-pVTZ

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	0.054
2	C	-0.094
3	C	-0.102
4	C	-0.074
5	C	-0.105
6	C	-0.076
7	N	0.052
8	O	-0.206
9	H	0.111
10	H	0.112
11	H	0.111
12	H	0.110
13	H	0.107

	x	y	z	Total
	1.098	-3.468	0.000	3.638
CHELPG
AIM
ESP

	x	y	z
x	12.923	-1.638	0.000
y	-1.638	15.522	0.000
z	0.000	0.000	5.595

<r²>	246.907
(<r²>)^1/2	15.713

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)