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	hartrees
Energy at 0K	-356.855377
Energy at 298.15K
HF Energy	-356.855377
Nuclear repulsion energy	318.778408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3105	6.19
2	A'	3506	3096	19.74
3	A'	3498	3089	7.86
4	A'	3491	3082	4.67
5	A'	3480	3073	6.83
6	A'	1770	1563	0.32
7	A'	1764	1558	4.66
8	A'	1653	1460	23.67
9	A'	1602	1415	9.61
10	A'	1584	1399	16.19
11	A'	1401	1237	3.17
12	A'	1387	1225	4.08
13	A'	1251	1105	3.83
14	A'	1247	1101	0.34
15	A'	1180	1042	63.26
16	A'	1148	1013	10.65
17	A'	1103	974	0.28
18	A'	1066	941	0.22
19	A'	835	737	33.53
20	A'	674	595	5.44
21	A'	645	569	0.01
22	A'	427	377	2.10
23	A'	216	191	0.48
24	A"	1078	952	0.02
25	A"	1060	936	0.01
26	A"	999	882	1.88
27	A"	922	814	0.00
28	A"	799	705	30.09
29	A"	742	655	8.58
30	A"	478	422	0.31
31	A"	427	377	0.00
32	A"	223	197	0.79
33	A"	95	84	0.28

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.014	-0.376
C3	-0.671	-1.730
C4	0.680	-2.109
C5	1.691	-1.137
C6	1.353	0.222
N7	-0.297	2.107
O8	-1.557	2.325
H9	-2.060	-0.043
H10	-1.454	-2.496
H11	0.947	-3.171
H12	2.743	-1.441
H13	2.126	0.999

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4045	2.4205	2.7887	2.4207	1.4038	1.5405	2.3265	2.1564	3.4165	3.8842	3.4164	2.1637
C2	1.4045		1.3972	2.4241	2.8103	2.4418	2.5843	2.7542	1.0969	2.1653	3.4151	3.9055	3.4280
C3	2.4205	1.3972		1.4037	2.4354	2.8119	3.8553	4.1502	2.1849	1.0954	2.1670	3.4262	3.9078
C4	2.7887	2.4241	1.4037		1.4021	2.4256	4.3279	4.9658	3.4316	2.1696	1.0955	2.1678	3.4275
C5	2.4207	2.8103	2.4354	1.4021		1.3997	3.8047	4.7462	3.9067	3.4263	2.1665	1.0952	2.1795
C6	1.4038	2.4418	2.8119	2.4256	1.3997		2.5058	3.5900	3.4230	3.9073	3.4173	2.1672	1.0960
N7	1.5405	2.5843	3.8553	4.3279	3.8047	2.5058		1.2778	2.7801	4.7462	5.4232	4.6727	2.6645
O8	2.3265	2.7542	4.1502	4.9658	4.7462	3.5900	1.2778		2.4205	4.8216	6.0393	5.7154	3.9137
H9	2.1564	1.0969	2.1849	3.4316	3.9067	3.4230	2.7801	2.4205		2.5265	4.3389	5.0019	4.3132
H10	3.4165	2.1653	1.0954	2.1696	3.4263	3.9073	4.7462	4.8216	2.5265		2.4945	4.3277	5.0032
H11	3.8842	3.4151	2.1670	1.0955	2.1665	3.4173	5.4232	6.0393	4.3389	2.4945		2.4938	4.3338
H12	3.4164	3.9055	3.4262	2.1678	1.0952	2.1672	4.6727	5.7154	5.0019	4.3277	2.4938		2.5170
H13	2.1637	3.4280	3.9078	3.4275	2.1795	1.0960	2.6645	3.9137	4.3132	5.0032	4.3338	2.5170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.530	C1	C2	H9	118.590
C1	C6	C5	119.411	C1	C6	H13	119.383
C1	N7	O8	110.927	C2	C1	C6	120.799
C2	C1	N7	122.624	C2	C3	C4	119.878
C2	C3	H10	120.138	C3	C2	H9	121.880
C3	C4	C5	120.452	C3	C4	H11	119.732
C4	C3	H10	119.984	C4	C5	C6	119.930
C4	C5	H12	119.963	C5	C4	H11	119.816
C5	C6	H13	121.205	C6	C1	N7	116.577
C6	C5	H12	120.107

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B1B95/STO-3G

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	0.027
2	C	-0.082
3	C	-0.078
4	C	-0.074
5	C	-0.079
6	C	-0.075
7	N	-0.034
8	O	-0.073
9	H	0.099
10	H	0.090
11	H	0.090
12	H	0.090
13	H	0.099

	x	y	z	Total
	0.475	-2.110	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	8.255	-1.388	0.000
y	-1.388	9.540	0.000
z	0.000	0.000	1.312

<r²>	254.548
(<r²>)^1/2	15.955

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)