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	hartrees
Energy at 0K	-359.309410
Energy at 298.15K
HF Energy	-359.309410
Nuclear repulsion energy	320.622526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3182	8.87
2	A'	3176	3176	12.13
3	A'	3164	3164	9.81
4	A'	3155	3155	6.30
5	A'	3144	3144	1.51
6	A'	1583	1583	9.96
7	A'	1574	1574	7.58
8	A'	1490	1490	4.96
9	A'	1478	1478	13.95
10	A'	1346	1346	0.24
11	A'	1338	1338	11.65
12	A'	1242	1242	46.10
13	A'	1207	1207	0.24
14	A'	1199	1199	0.26
15	A'	1085	1085	16.65
16	A'	1060	1060	108.90
17	A'	1023	1023	32.64
18	A'	1009	1009	2.11
19	A'	774	774	47.12
20	A'	661	661	10.22
21	A'	636	636	0.14
22	A'	433	433	1.44
23	A'	248	248	2.55
24	A"	1030	1030	2.26
25	A"	1005	1005	0.00
26	A"	963	963	5.71
27	A"	862	862	0.00
28	A"	783	783	42.30
29	A"	705	705	54.01
30	A"	474	474	3.50
31	A"	419	419	0.05
32	A"	244	244	0.07
33	A"	131	131	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.606
C2	-1.029	-0.352
C3	-0.709	-1.708
C4	0.643	-2.107
C5	1.671	-1.150
C6	1.347	0.211
N7	-0.241	2.052
O8	-1.502	2.341
H9	-2.051	0.016
H10	-1.496	-2.458
H11	0.892	-3.167
H12	2.711	-1.466
H13	2.113	0.983

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4056	2.4194	2.7884	2.4234	1.4035	1.4665	2.2951	2.1343	3.4098	3.8767	3.4122	2.1465
C2	1.4056		1.3933	2.4250	2.8154	2.4420	2.5296	2.7336	1.0860	2.1579	3.4085	3.9029	3.4139
C3	2.4194	1.3933		1.4099	2.4438	2.8121	3.7887	4.1253	2.1847	1.0880	2.1662	3.4284	3.8988
C4	2.7884	2.4250	1.4099		1.4045	2.4232	4.2527	4.9387	3.4306	2.1680	1.0883	2.1651	3.4220
C5	2.4234	2.8154	2.4438	1.4045		1.3991	3.7294	4.7172	3.9001	3.4265	2.1622	1.0875	2.1780
C6	1.4035	2.4420	2.8121	2.4232	1.3991		2.4313	3.5571	3.4038	3.9001	3.4088	2.1622	1.0872
N7	1.4665	2.5296	3.7887	4.2527	3.7294	2.4313		1.2936	2.7243	4.6819	5.3408	4.5930	2.5859
O8	2.2951	2.7336	4.1253	4.9387	4.7172	3.5571	1.2936		2.3886	4.7991	6.0056	5.6785	3.8621
H9	2.1343	1.0860	2.1847	3.4306	3.9001	3.4038	2.7243	2.3886		2.5358	4.3352	4.9877	4.2750
H10	3.4098	2.1579	1.0880	2.1680	3.4265	3.9001	4.6819	4.7991	2.5358		2.4911	4.3228	4.9868
H11	3.8767	3.4085	2.1662	1.0883	2.1622	3.4088	5.3408	6.0056	4.3352	2.4911		2.4904	4.3256
H12	3.4122	3.9029	3.4284	2.1651	1.0875	2.1622	4.5930	5.6785	4.9877	4.3228	2.4904		2.5209
H13	2.1465	3.4139	3.8988	3.4220	2.1780	1.0872	2.5859	3.8621	4.2750	4.9868	4.3256	2.5209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.625	C1	C2	H9	117.291
C1	C6	C5	119.695	C1	C6	H13	118.484
C1	N7	O8	112.359	C2	C1	C6	120.756
C2	C1	N7	123.454	C2	C3	C4	119.780
C2	C3	H10	120.335	C3	C2	H9	123.084
C3	C4	C5	120.532	C3	C4	H11	119.694
C4	C3	H10	119.884	C4	C5	C6	119.613
C4	C5	H12	120.105	C5	C4	H11	119.775
C5	C6	H13	121.821	C6	C1	N7	115.791
C6	C5	H12	120.283

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B97D3/3-21G*

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	0.164
2	C	-0.160
3	C	-0.199
4	C	-0.175
5	C	-0.198
6	C	-0.152
7	N	-0.106
8	O	-0.260
9	H	0.226
10	H	0.212
11	H	0.213
12	H	0.212
13	H	0.224

	x	y	z	Total
	1.381	-3.623	0.000	3.878
CHELPG
AIM
ESP

	x	y	z
x	11.882	-1.941	0.000
y	-1.941	14.261	0.000
z	0.000	0.000	2.794

<r²>	253.245
(<r²>)^1/2	15.914

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)