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	hartrees
Energy at 0K	-361.689489
Energy at 298.15K
HF Energy	-361.689489
Nuclear repulsion energy	324.660743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3083	9.70
2	A'	3191	3080	10.17
3	A'	3180	3069	8.17
4	A'	3173	3063	5.04
5	A'	3162	3052	0.79
6	A'	1635	1578	2.29
7	A'	1629	1572	1.45
8	A'	1558	1504	165.76
9	A'	1497	1444	10.40
10	A'	1478	1426	61.83
11	A'	1368	1320	14.48
12	A'	1337	1290	8.77
13	A'	1194	1152	11.04
14	A'	1180	1139	1.28
15	A'	1116	1078	154.64
16	A'	1092	1054	6.51
17	A'	1033	997	6.88
18	A'	1014	979	2.06
19	A'	824	796	40.96
20	A'	672	649	8.72
21	A'	612	591	0.10
22	A'	438	423	1.22
23	A'	246	238	1.93
24	A"	1018	982	0.04
25	A"	1002	968	0.02
26	A"	964	930	3.59
27	A"	865	835	0.01
28	A"	778	751	60.18
29	A"	686	662	20.85
30	A"	463	447	1.96
31	A"	412	397	0.00
32	A"	240	232	0.37
33	A"	108	105	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.054	-0.324
C3	-0.763	-1.677
C4	0.568	-2.108
C5	1.613	-1.188
C6	1.328	0.172
N7	-0.186	2.023
O8	-1.344	2.395
H9	-2.072	0.046
H10	-1.564	-2.406
H11	0.786	-3.170
H12	2.640	-1.532
H13	2.111	0.921

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3977	2.3959	2.7612	2.4037	1.3938	1.4413	2.2474	2.1429	3.3836	3.8449	3.3895	2.1363
C2	1.3977		1.3844	2.4114	2.8036	2.4335	2.5026	2.7343	1.0827	2.1441	3.3889	3.8865	3.4013
C3	2.3959	1.3844		1.3988	2.4256	2.7916	3.7453	4.1136	2.1639	1.0834	2.1508	3.4058	3.8745
C4	2.7612	2.4114	1.3988		1.3923	2.4037	4.1997	4.8924	3.4070	2.1529	1.0836	2.1505	3.3999
C5	2.4037	2.8036	2.4256	1.3923		1.3898	3.6810	4.6460	3.8858	3.4027	2.1471	1.0829	2.1675
C6	1.3938	2.4335	2.7916	2.4037	1.3898		2.3916	3.4763	3.4024	3.8750	3.3855	2.1504	1.0835
N7	1.4413	2.5026	3.7453	4.1997	3.6810	2.3916		1.2167	2.7325	4.6392	5.2831	4.5415	2.5476
O8	2.2474	2.7343	4.1136	4.8924	4.6460	3.4763	1.2167		2.4591	4.8064	5.9585	5.5943	3.7566
H9	2.1429	1.0827	2.1639	3.4070	3.8858	3.4024	2.7325	2.4591		2.5043	4.3019	4.9688	4.2734
H10	3.3836	2.1441	1.0834	2.1529	3.4027	3.8750	4.6392	4.8064	2.5043		2.4710	4.2940	4.9580
H11	3.8449	3.3889	2.1508	1.0836	2.1471	3.3855	5.2831	5.9585	4.3019	2.4710		2.4736	4.3002
H12	3.3895	3.8865	3.4058	2.1505	1.0829	2.1504	4.5415	5.5943	4.9688	4.2940	2.4736		2.5097
H13	2.1363	3.4013	3.8745	3.3999	2.1675	1.0835	2.5476	3.7566	4.2734	4.9580	4.3002	2.5097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.903	C1	C2	H9	118.980
C1	C6	C5	119.436	C1	C6	H13	118.632
C1	N7	O8	115.195	C2	C1	C6	121.332
C2	C1	N7	123.641	C2	C3	C4	120.088
C2	C3	H10	120.152	C3	C2	H9	122.117
C3	C4	C5	120.699	C3	C4	H11	119.552
C4	C3	H10	119.760	C4	C5	C6	119.542
C4	C5	H12	120.129	C5	C4	H11	119.749
C5	C6	H13	121.932	C6	C1	N7	115.026
C6	C5	H12	120.330

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: TPSSh/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	0.868
2	C	-0.419
3	C	-0.192
4	C	-0.328
5	C	-0.288
6	C	-0.657
7	N	-0.368
8	O	-0.459
9	H	0.426
10	H	0.320
11	H	0.428
12	H	0.252
13	H	0.416

	x	y	z	Total
	1.158	-3.697	0.000	3.874
CHELPG
AIM
ESP

	x	y	z
x	13.861	-1.778	0.000
y	-1.778	17.072	0.000
z	0.000	0.000	7.040

<r²>	249.163
(<r²>)^1/2	15.785

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)