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	hartrees
Energy at 0K	-361.559103
Energy at 298.15K
HF Energy	-361.559103
Nuclear repulsion energy	322.251459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3111	11.71
2	A'	3118	3109	12.83
3	A'	3109	3099	9.40
4	A'	3102	3092	7.19
5	A'	3091	3082	1.12
6	A'	1575	1571	1.89
7	A'	1568	1563	0.07
8	A'	1489	1485	88.37
9	A'	1455	1451	10.99
10	A'	1419	1414	107.15
11	A'	1328	1324	12.52
12	A'	1308	1304	11.37
13	A'	1165	1162	2.61
14	A'	1159	1156	0.89
15	A'	1071	1068	76.73
16	A'	1064	1061	80.36
17	A'	1008	1005	12.96
18	A'	991	988	5.48
19	A'	794	792	48.45
20	A'	663	661	7.53
21	A'	611	609	0.26
22	A'	429	428	1.97
23	A'	248	248	1.81
24	A"	993	990	0.21
25	A"	977	974	0.00
26	A"	942	939	3.13
27	A"	843	841	0.00
28	A"	762	760	43.64
29	A"	680	678	26.05
30	A"	458	457	1.83
31	A"	408	407	0.00
32	A"	233	232	0.26
33	A"	112	112	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.059	-0.329
C3	-0.768	-1.690
C4	0.570	-2.125
C5	1.622	-1.200
C6	1.336	0.168
N7	-0.184	2.041
O8	-1.354	2.424
H9	-2.080	0.044
H10	-1.573	-2.422
H11	0.789	-3.191
H12	2.653	-1.545
H13	2.122	0.921

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4064	2.4121	2.7810	2.4197	1.4031	1.4557	2.2743	2.1520	3.4037	3.8692	3.4093	2.1464
C2	1.4064		1.3918	2.4250	2.8181	2.4459	2.5263	2.7686	1.0873	2.1548	3.4069	3.9057	3.4173
C3	2.4121	1.3918		1.4071	2.4391	2.8068	3.7762	4.1554	2.1750	1.0882	2.1627	3.4237	3.8942
C4	2.7810	2.4250	1.4071		1.4007	2.4177	4.2336	4.9394	3.4252	2.1641	1.0882	2.1619	3.4183
C5	2.4197	2.8181	2.4391	1.4007		1.3970	3.7091	4.6886	3.9049	3.4206	2.1588	1.0876	2.1784
C6	1.4031	2.4459	2.8068	2.4177	1.3970		2.4117	3.5108	3.4182	3.8949	3.4035	2.1605	1.0881
N7	1.4557	2.5263	3.7762	4.2336	3.7091	2.4117		1.2318	2.7534	4.6737	5.3216	4.5718	2.5630
O8	2.2743	2.7686	4.1554	4.9394	4.6886	3.5108	1.2318		2.4874	4.8503	6.0102	5.6397	3.7870
H9	2.1520	1.0873	2.1750	3.4252	3.9049	3.4182	2.7534	2.4874		2.5176	4.3245	4.9925	4.2921
H10	3.4037	2.1548	1.0882	2.1641	3.4206	3.8949	4.6737	4.8503	2.5176		2.4846	4.3162	4.9824
H11	3.8692	3.4069	2.1627	1.0882	2.1588	3.4035	5.3216	6.0102	4.3245	2.4846		2.4869	4.3225
H12	3.4093	3.9057	3.4237	2.1619	1.0876	2.1605	4.5718	5.6397	4.9925	4.3162	2.4869		2.5220
H13	2.1464	3.4173	3.8942	3.4183	2.1784	1.0881	2.5630	3.7870	4.2921	4.9824	4.3225	2.5220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.089	C1	C2	H9	118.742
C1	C6	C5	119.579	C1	C6	H13	118.443
C1	N7	O8	115.360	C2	C1	C6	121.052
C2	C1	N7	123.918	C2	C3	C4	120.089
C2	C3	H10	120.167	C3	C2	H9	122.169
C3	C4	C5	120.612	C3	C4	H11	119.608
C4	C3	H10	119.745	C4	C5	C6	119.580
C4	C5	H12	120.117	C5	C4	H11	119.780
C5	C6	H13	121.978	C6	C1	N7	115.030
C6	C5	H12	120.304

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: BLYP/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	0.062
2	C	-0.096
3	C	-0.079
4	C	-0.069
5	C	-0.083
6	C	-0.070
7	N	0.039
8	O	-0.193
9	H	0.095
10	H	0.101
11	H	0.100
12	H	0.100
13	H	0.092

	x	y	z	Total
	1.165	-3.676	0.000	3.856
CHELPG
AIM
ESP

	x	y	z
x	13.601	-1.838	0.000
y	-1.838	16.753	0.000
z	0.000	0.000	5.631

<r²>	252.914
(<r²>)^1/2	15.903

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)