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	hartrees
Energy at 0K	-361.474686
Energy at 298.15K
HF Energy	-361.474686
Nuclear repulsion energy	325.652849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3092	6.32
2	A'	3234	3088	7.59
3	A'	3224	3078	6.70
4	A'	3217	3072	4.78
5	A'	3206	3061	0.51
6	A'	1693	1617	59.94
7	A'	1664	1589	1.88
8	A'	1628	1554	139.15
9	A'	1509	1441	5.43
10	A'	1496	1428	21.60
11	A'	1389	1326	12.97
12	A'	1332	1271	5.74
13	A'	1206	1151	32.69
14	A'	1185	1131	0.89
15	A'	1145	1093	115.21
16	A'	1100	1050	6.02
17	A'	1046	999	4.24
18	A'	1020	974	0.38
19	A'	844	805	31.10
20	A'	686	655	8.09
21	A'	618	590	0.04
22	A'	448	428	0.78
23	A'	256	245	2.26
24	A"	1025	978	0.54
25	A"	1001	956	0.04
26	A"	976	931	3.81
27	A"	883	843	0.00
28	A"	795	759	43.88
29	A"	708	676	20.42
30	A"	481	459	1.09
31	A"	421	402	0.00
32	A"	251	240	0.36
33	A"	117	112	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.048	-0.323
C3	-0.755	-1.674
C4	0.574	-2.100
C5	1.615	-1.178
C6	1.326	0.179
N7	-0.198	2.019
O8	-1.351	2.372
H9	-2.065	0.051
H10	-1.556	-2.405
H11	0.796	-3.161
H12	2.643	-1.519
H13	2.105	0.933

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3941	2.3923	2.7561	2.3989	1.3900	1.4371	2.2316	2.1352	3.3802	3.8405	3.3850	2.1316
C2	1.3941		1.3824	2.4060	2.7969	2.4267	2.4921	2.7121	1.0833	2.1429	3.3847	3.8804	3.3940
C3	2.3923	1.3824		1.3957	2.4211	2.7865	3.7353	4.0898	2.1664	1.0840	2.1488	3.4021	3.8699
C4	2.7561	2.4060	1.3957		1.3899	2.3995	4.1908	4.8686	3.4047	2.1515	1.0844	2.1493	3.3972
C5	2.3989	2.7969	2.4211	1.3899		1.3876	3.6754	4.6261	3.8795	3.3993	2.1453	1.0836	2.1676
C6	1.3900	2.4267	2.7865	2.3995	1.3876		2.3892	3.4607	3.3931	3.8705	3.3819	2.1487	1.0841
N7	1.4371	2.4921	3.7353	4.1908	3.6754	2.3892		1.2063	2.7126	4.6281	5.2749	4.5374	2.5456
O8	2.2316	2.7121	4.0898	4.8686	4.6261	3.4607	1.2063		2.4276	4.7815	5.9352	5.5761	3.7434
H9	2.1352	1.0833	2.1664	3.4047	3.8795	3.3931	2.7126	2.4276		2.5089	4.3018	4.9630	4.2616
H10	3.3802	2.1429	1.0840	2.1515	3.3993	3.8705	4.6281	4.7815	2.5089		2.4701	4.2915	4.9539
H11	3.8405	3.3847	2.1488	1.0844	2.1453	3.3819	5.2749	5.9352	4.3018	2.4701		2.4721	4.2984
H12	3.3850	3.8804	3.4021	2.1493	1.0836	2.1487	4.5374	5.5761	4.9630	4.2915	2.4721		2.5102
H13	2.1316	3.3940	3.8699	3.3972	2.1676	1.0841	2.5456	3.7434	4.2616	4.9539	4.2984	2.5102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.997	C1	C2	H9	118.522
C1	C6	C5	119.463	C1	C6	H13	118.460
C1	N7	O8	114.901	C2	C1	C6	121.305
C2	C1	N7	123.338	C2	C3	C4	120.000
C2	C3	H10	120.161	C3	C2	H9	122.481
C3	C4	C5	120.715	C3	C4	H11	119.561
C4	C3	H10	119.839	C4	C5	C6	119.521
C4	C5	H12	120.170	C5	C4	H11	119.724
C5	C6	H13	122.077	C6	C1	N7	115.357
C6	C5	H12	120.309

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.309
2	C	-0.191
3	C	-0.130
4	C	-0.127
5	C	-0.134
6	C	-0.168
7	N	-0.047
8	O	-0.257
9	H	0.159
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.153

	x	y	z	Total
	1.093	-3.372	0.000	3.545
CHELPG
AIM
ESP

	x	y	z
x	12.241	-1.628	0.000
y	-1.628	14.840	0.000
z	0.000	0.000	4.652

<r²>	246.799
(<r²>)^1/2	15.710

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)