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	hartrees
Energy at 0K	-361.470132
Energy at 298.15K
HF Energy	-361.470132
Nuclear repulsion energy	325.442811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3230	4.23
2	A'	3225	3225	8.09
3	A'	3211	3211	5.71
4	A'	3195	3195	1.08
5	A'	3192	3192	1.83
6	A'	1739	1739	110.34
7	A'	1685	1685	0.25
8	A'	1661	1661	90.42
9	A'	1529	1529	2.80
10	A'	1510	1510	16.59
11	A'	1359	1359	12.53
12	A'	1346	1346	6.24
13	A'	1212	1212	23.32
14	A'	1187	1187	1.90
15	A'	1155	1155	101.90
16	A'	1109	1109	5.22
17	A'	1054	1054	3.51
18	A'	1023	1023	0.26
19	A'	845	845	33.39
20	A'	689	689	9.72
21	A'	625	625	0.05
22	A'	452	452	0.70
23	A'	269	269	2.19
24	A"	1032	1032	0.44
25	A"	1014	1014	0.62
26	A"	972	972	3.28
27	A"	872	872	0.22
28	A"	784	784	65.42
29	A"	702	702	31.80
30	A"	477	477	4.38
31	A"	417	417	0.04
32	A"	256	256	0.01
33	A"	115	115	0.14

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.050	-0.323
C3	-0.757	-1.677
C4	0.573	-2.104
C5	1.614	-1.182
C6	1.325	0.178
N7	-0.198	2.028
O8	-1.345	2.375
H9	-2.069	0.045
H10	-1.559	-2.405
H11	0.794	-3.166
H12	2.643	-1.522
H13	2.105	0.931

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3935	2.3929	2.7577	2.3995	1.3886	1.4484	2.2322	2.1400	3.3798	3.8420	3.3851	2.1314
C2	1.3935		1.3850	2.4094	2.7988	2.4268	2.5009	2.7142	1.0832	2.1436	3.3882	3.8824	3.3945
C3	2.3929	1.3850		1.3966	2.4216	2.7877	3.7469	4.0942	2.1646	1.0838	2.1498	3.4030	3.8714
C4	2.7577	2.4094	1.3966		1.3905	2.4024	4.2036	4.8725	3.4053	2.1532	1.0843	2.1502	3.3999
C5	2.3995	2.7988	2.4216	1.3905		1.3902	3.6864	4.6269	3.8816	3.4006	2.1462	1.0835	2.1697
C6	1.3886	2.4268	2.7877	2.4024	1.3902		2.3966	3.4578	3.3960	3.8715	3.3851	2.1507	1.0844
N7	1.4484	2.5009	3.7469	4.2036	3.6864	2.3966		1.1983	2.7263	4.6378	5.2877	4.5468	2.5503
O8	2.2322	2.7142	4.0942	4.8725	4.6269	3.4578	1.1983		2.4398	4.7852	5.9392	5.5757	3.7393
H9	2.1400	1.0832	2.1646	3.4053	3.8816	3.3960	2.7263	2.4398		2.5028	4.3015	4.9651	4.2661
H10	3.3798	2.1436	1.0838	2.1532	3.4006	3.8715	4.6378	4.7852	2.5028		2.4729	4.2937	4.9553
H11	3.8420	3.3882	2.1498	1.0843	2.1462	3.3851	5.2877	5.9392	4.3015	2.4729		2.4738	4.3014
H12	3.3851	3.8824	3.4030	2.1502	1.0835	2.1507	4.5468	5.5757	4.9651	4.2937	2.4738		2.5116
H13	2.1314	3.3945	3.8714	3.3999	2.1697	1.0844	2.5503	3.7393	4.2661	4.9553	4.3014	2.5116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.903	C1	C2	H9	119.014
C1	C6	C5	119.427	C1	C6	H13	118.543
C1	N7	O8	114.673	C2	C1	C6	121.453
C2	C1	N7	123.271	C2	C3	C4	120.038
C2	C3	H10	120.022	C3	C2	H9	122.083
C3	C4	C5	120.652	C3	C4	H11	119.586
C4	C3	H10	119.940	C4	C5	C6	119.527
C4	C5	H12	120.199	C5	C4	H11	119.762
C5	C6	H13	122.030	C6	C1	N7	115.276
C6	C5	H12	120.274

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: M06-2X/6-311G*

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	-0.007
2	C	-0.140
3	C	-0.232
4	C	-0.199
5	C	-0.229
6	C	-0.169
7	N	-0.020
8	O	-0.208
9	H	0.255
10	H	0.236
11	H	0.234
12	H	0.235
13	H	0.245

	x	y	z	Total
	1.072	-3.291	0.000	3.461
CHELPG
AIM
ESP

	x	y	z
x	12.302	-1.461	0.000
y	-1.461	14.280	0.000
z	0.000	0.000	4.580

<r²>	248.008
(<r²>)^1/2	15.748

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)