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	hartrees
Energy at 0K	-361.231443
Energy at 298.15K
HF Energy	-361.231443
Nuclear repulsion energy	322.897059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3096	13.57
2	A'	3127	3091	8.65
3	A'	3119	3084	2.45
4	A'	3114	3079	3.25
5	A'	3105	3069	0.85
6	A'	1596	1578	1.07
7	A'	1588	1569	1.13
8	A'	1511	1494	161.73
9	A'	1452	1435	9.52
10	A'	1430	1414	66.58
11	A'	1365	1349	14.10
12	A'	1291	1276	7.21
13	A'	1162	1149	10.43
14	A'	1155	1141	1.11
15	A'	1079	1066	155.34
16	A'	1066	1054	17.85
17	A'	1011	999	8.73
18	A'	991	979	2.38
19	A'	805	795	46.84
20	A'	666	658	6.73
21	A'	604	598	0.17
22	A'	431	426	1.69
23	A'	246	244	1.90
24	A"	951	940	0.17
25	A"	946	935	0.06
26	A"	918	908	2.79
27	A"	834	824	0.00
28	A"	742	733	67.60
29	A"	629	621	15.19
30	A"	445	440	1.70
31	A"	396	392	0.00
32	A"	230	227	0.36
33	A"	110	109	0.06

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.058	-0.326
C3	-0.768	-1.686
C4	0.568	-2.120
C5	1.619	-1.196
C6	1.334	0.170
N7	-0.183	2.035
O8	-1.349	2.413
H9	-2.083	0.052
H10	-1.576	-2.420
H11	0.788	-3.189
H12	2.653	-1.544
H13	2.121	0.927

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4039	2.4074	2.7744	2.4150	1.4009	1.4502	2.2632	2.1526	3.4029	3.8663	3.4085	2.1468
C2	1.4039		1.3900	2.4212	2.8151	2.4437	2.5180	2.7548	1.0919	2.1567	3.4066	3.9064	3.4178
C3	2.4074	1.3900		1.4050	2.4367	2.8040	3.7659	4.1398	2.1789	1.0919	2.1636	3.4244	3.8954
C4	2.7744	2.4212	1.4050		1.3989	2.4141	4.2216	4.9216	3.4269	2.1653	1.0919	2.1633	3.4197
C5	2.4150	2.8151	2.4367	1.3989		1.3950	3.6991	4.6728	3.9064	3.4214	2.1597	1.0913	2.1818
C6	1.4009	2.4437	2.8040	2.4141	1.3950		2.4042	3.4978	3.4192	3.8958	3.4031	2.1621	1.0921
N7	1.4502	2.5180	3.7659	4.2216	3.6991	2.4042		1.2260	2.7458	4.6673	5.3133	4.5659	2.5564
O8	2.2632	2.7548	4.1398	4.9216	4.6728	3.4978	1.2260		2.4725	4.8385	5.9961	5.6281	3.7750
H9	2.1526	1.0919	2.1789	3.4269	3.9064	3.4192	2.7458	2.4725		2.5234	4.3295	4.9976	4.2940
H10	3.4029	2.1567	1.0919	2.1653	3.4214	3.8958	4.6673	4.8385	2.5234		2.4858	4.3194	4.9873
H11	3.8663	3.4066	2.1636	1.0919	2.1597	3.4031	5.3133	5.9961	4.3295	2.4858		2.4879	4.3271
H12	3.4085	3.9064	3.4244	2.1633	1.0913	2.1621	4.5659	5.6281	4.9976	4.3194	2.4879		2.5274
H13	2.1468	3.4178	3.8954	3.4197	2.1818	1.0921	2.5564	3.7750	4.2940	4.9873	4.3271	2.5274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.006	C1	C2	H9	118.663
C1	C6	C5	119.488	C1	C6	H13	118.365
C1	N7	O8	115.237	C2	C1	C6	121.215
C2	C1	N7	123.818	C2	C3	C4	120.054
C2	C3	H10	120.206	C3	C2	H9	122.331
C3	C4	C5	120.689	C3	C4	H11	119.583
C4	C3	H10	119.740	C4	C5	C6	119.549
C4	C5	H12	120.115	C5	C4	H11	119.728
C5	C6	H13	122.148	C6	C1	N7	114.967
C6	C5	H12	120.337

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.156
2	C	-0.101
3	C	-0.071
4	C	-0.098
5	C	-0.063
6	C	-0.122
7	N	0.172
8	O	-0.147
9	H	0.121
10	H	0.120
11	H	0.120
12	H	0.119
13	H	0.107

	x	y	z	Total
	1.168	-3.807	0.000	3.982
CHELPG
AIM
ESP

	x	y	z
x	13.508	-1.861	0.000
y	-1.861	16.675	0.000
z	0.000	0.000	6.013

<r²>	251.763
(<r²>)^1/2	15.867

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)