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	hartrees
Energy at 0K	-361.202821
Energy at 298.15K
HF Energy	-360.820839
Nuclear repulsion energy	323.478693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3098	5.52
2	A'	3247	3093	9.05
3	A'	3238	3084	7.84
4	A'	3231	3078	6.00
5	A'	3221	3067	0.46
6	A'	1652	1573	3.42
7	A'	1648	1569	1.95
8	A'	1546	1472	88.74
9	A'	1509	1437	17.70
10	A'	1482	1411	102.16
11	A'	1399	1333	18.48
12	A'	1346	1282	9.76
13	A'	1211	1153	23.00
14	A'	1195	1138	1.29
15	A'	1149	1094	155.44
16	A'	1105	1053	4.27
17	A'	1043	993	4.73
18	A'	1017	969	1.71
19	A'	837	797	32.91
20	A'	679	646	11.24
21	A'	623	593	0.11
22	A'	450	428	0.87
23	A'	259	247	1.91
24	A"	976	930	0.00
25	A"	973	927	0.17
26	A"	936	891	2.94
27	A"	855	814	0.02
28	A"	756	720	92.11
29	A"	624	594	5.54
30	A"	456	435	2.52
31	A"	410	391	0.00
32	A"	244	233	0.28
33	A"	106	101	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.058	-0.323
C3	-0.763	-1.682
C4	0.572	-2.115
C5	1.620	-1.190
C6	1.334	0.176
N7	-0.183	2.025
O8	-1.357	2.400
H9	-2.078	0.042
H10	-1.566	-2.411
H11	0.791	-3.177
H12	2.648	-1.532
H13	2.118	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4031	2.4048	2.7730	2.4128	1.3990	1.4391	2.2555	2.1508	3.3920	3.8569	3.3983	2.1426
C2	1.4031		1.3909	2.4229	2.8152	2.4437	2.5063	2.7392	1.0828	2.1486	3.4007	3.8984	3.4123
C3	2.4048	1.3909		1.4039	2.4337	2.8021	3.7529	4.1251	2.1683	1.0837	2.1565	3.4146	3.8854
C4	2.7730	2.4229	1.4039		1.3978	2.4146	4.2091	4.9099	3.4171	2.1580	1.0840	2.1562	3.4102
C5	2.4128	2.8152	2.4337	1.3978		1.3958	3.6867	4.6636	3.8976	3.4114	2.1526	1.0833	2.1726
C6	1.3990	2.4437	2.8021	2.4146	1.3958		2.3921	3.4907	3.4142	3.8858	3.3965	2.1550	1.0838
N7	1.4391	2.5063	3.7529	4.2091	3.6867	2.3921		1.2318	2.7426	4.6468	5.2928	4.5465	2.5506
O8	2.2555	2.7392	4.1251	4.9099	4.6636	3.4907	1.2318		2.4653	4.8154	5.9761	5.6122	3.7745
H9	2.1508	1.0828	2.1683	3.4171	3.8976	3.4142	2.7426	2.4653		2.5061	4.3120	4.9809	4.2870
H10	3.3920	2.1486	1.0837	2.1580	3.4114	3.8858	4.6468	4.8154	2.5061		2.4781	4.3042	4.9691
H11	3.8569	3.4007	2.1565	1.0840	2.1526	3.3965	5.2928	5.9761	4.3120	2.4781		2.4805	4.3107
H12	3.3983	3.8984	3.4146	2.1562	1.0833	2.1550	4.5465	5.6122	4.9809	4.3042	2.4805		2.5133
H13	2.1426	3.4123	3.8854	3.4102	2.1726	1.0838	2.5506	3.7745	4.2870	4.9691	4.3107	2.5133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.790	C1	C2	H9	119.247
C1	C6	C5	119.385	C1	C6	H13	118.752
C1	N7	O8	115.010	C2	C1	C6	121.409
C2	C1	N7	123.717	C2	C3	C4	120.205
C2	C3	H10	120.009	C3	C2	H9	121.963
C3	C4	C5	120.598	C3	C4	H11	119.623
C4	C3	H10	119.786	C4	C5	C6	119.613
C4	C5	H12	120.164	C5	C4	H11	119.779
C5	C6	H13	121.862	C6	C1	N7	114.875
C6	C5	H12	120.223

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/6-31+G**

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	-0.487
2	C	0.361
3	C	-0.298
4	C	-0.024
5	C	-0.172
6	C	0.047
7	N	-0.190
8	O	-0.019
9	H	0.171
10	H	0.150
11	H	0.148
12	H	0.150
13	H	0.164

	x	y	z	Total
	1.179	-3.780	0.000	3.959
CHELPG
AIM
ESP

	x	y	z
x	13.449	-1.824	0.000
y	-1.824	16.387	0.000
z	0.000	0.000	6.523

<r²>	251.048
(<r²>)^1/2	15.845

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)