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	hartrees
Energy at 0K	-361.443818
Energy at 298.15K
HF Energy	-361.443818
Nuclear repulsion energy	323.542613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3100	14.19
2	A'	3146	3098	12.44
3	A'	3136	3088	9.86
4	A'	3129	3081	5.84
5	A'	3118	3070	1.32
6	A'	1598	1574	1.49
7	A'	1589	1565	1.28
8	A'	1516	1493	153.85
9	A'	1463	1441	9.56
10	A'	1440	1418	80.04
11	A'	1355	1335	14.24
12	A'	1308	1288	8.82
13	A'	1170	1152	5.69
14	A'	1161	1143	1.05
15	A'	1084	1068	154.28
16	A'	1073	1057	18.15
17	A'	1015	999	10.24
18	A'	1000	984	4.16
19	A'	807	794	49.10
20	A'	670	659	7.22
21	A'	611	602	0.24
22	A'	434	428	1.90
23	A'	249	245	1.62
24	A"	991	975	0.05
25	A"	972	958	0.01
26	A"	934	920	3.45
27	A"	837	825	0.01
28	A"	756	745	53.25
29	A"	672	662	24.98
30	A"	452	445	1.88
31	A"	403	397	0.00
32	A"	228	225	0.41
33	A"	104	103	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.059	-0.324
C3	-0.772	-1.682
C4	0.561	-2.119
C5	1.611	-1.200
C6	1.331	0.164
N7	-0.177	2.032
O8	-1.334	2.419
H9	-2.078	0.049
H10	-1.578	-2.410
H11	0.775	-3.184
H12	2.640	-1.548
H13	2.118	0.912

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4024	2.4044	2.7720	2.4123	1.3991	1.4471	2.2593	2.1487	3.3943	3.8581	3.4001	2.1420
C2	1.4024		1.3875	2.4177	2.8102	2.4394	2.5155	2.7567	1.0852	2.1493	3.3976	3.8956	3.4094
C3	2.4044	1.3875		1.4028	2.4318	2.7985	3.7608	4.1387	2.1677	1.0861	2.1569	3.4144	3.8839
C4	2.7720	2.4177	1.4028		1.3964	2.4102	4.2160	4.9177	3.4150	2.1583	1.0861	2.1562	3.4086
C5	2.4123	2.8102	2.4318	1.3964		1.3927	3.6932	4.6657	3.8949	3.4113	2.1531	1.0855	2.1722
C6	1.3991	2.4394	2.7985	2.4102	1.3927		2.4001	3.4907	3.4111	3.8845	3.3941	2.1549	1.0860
N7	1.4471	2.5155	3.7608	4.2160	3.6932	2.4001		1.2202	2.7472	4.6572	5.3019	4.5546	2.5535
O8	2.2593	2.7567	4.1387	4.9177	4.6657	3.4907	1.2202		2.4842	4.8347	5.9867	5.6145	3.7666
H9	2.1487	1.0852	2.1677	3.4150	3.8949	3.4111	2.7472	2.4842		2.5087	4.3119	4.9804	4.2844
H10	3.3943	2.1493	1.0861	2.1583	3.4113	3.8845	4.6572	4.8347	2.5087		2.4777	4.3049	4.9700
H11	3.8581	3.3976	2.1569	1.0861	2.1531	3.3941	5.3019	5.9867	4.3119	2.4777		2.4804	4.3109
H12	3.4001	3.8956	3.4144	2.1562	1.0855	2.1549	4.5546	5.6145	4.9804	4.3049	2.4804		2.5148
H13	2.1420	3.4094	3.8839	3.4086	2.1722	1.0860	2.5535	3.7666	4.2844	4.9700	4.3109	2.5148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.045	C1	C2	H9	118.941
C1	C6	C5	119.554	C1	C6	H13	118.520
C1	N7	O8	115.513	C2	C1	C6	121.088
C2	C1	N7	123.953	C2	C3	C4	120.105
C2	C3	H10	120.170	C3	C2	H9	122.014
C3	C4	C5	120.633	C3	C4	H11	119.594
C4	C3	H10	119.725	C4	C5	C6	119.575
C4	C5	H12	120.116	C5	C4	H11	119.773
C5	C6	H13	121.926	C6	C1	N7	114.958
C6	C5	H12	120.308

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.948
2	C	-0.489
3	C	-0.261
4	C	-0.355
5	C	-0.337
6	C	-0.727
7	N	-0.351
8	O	-0.442
9	H	0.438
10	H	0.355
11	H	0.452
12	H	0.287
13	H	0.482

	x	y	z	Total
	1.154	-3.805	0.000	3.976
CHELPG
AIM
ESP

	x	y	z
x	14.219	-1.823	0.000
y	-1.823	17.797	0.000
z	0.000	0.000	7.231

<r²>	251.077
(<r²>)^1/2	15.845

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)