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	hartrees
Energy at 0K	-359.473746
Energy at 298.15K	-359.480258
HF Energy	-359.473746
Nuclear repulsion energy	328.008544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3050	2.75
2	A'	3356	3036	8.93
3	A'	3345	3026	13.24
4	A'	3336	3018	8.04
5	A'	3322	3005	0.48
6	A'	1900	1719	197.36
7	A'	1778	1609	2.36
8	A'	1764	1596	48.06
9	A'	1640	1483	0.74
10	A'	1606	1453	15.52
11	A'	1454	1315	7.48
12	A'	1342	1214	11.38
13	A'	1293	1169	21.83
14	A'	1248	1129	64.24
15	A'	1216	1100	25.43
16	A'	1160	1049	1.61
17	A'	1109	1003	2.43
18	A'	1084	980	1.21
19	A'	896	810	23.33
20	A'	728	658	15.36
21	A'	669	606	0.08
22	A'	482	436	0.25
23	A'	282	255	2.22
24	A"	1135	1026	0.01
25	A"	1119	1012	0.00
26	A"	1068	966	5.00
27	A"	953	863	0.02
28	A"	854	773	70.73
29	A"	757	684	29.16
30	A"	524	474	4.24
31	A"	461	417	0.01
32	A"	275	248	0.06
33	A"	109	99	0.19

Atom	x (Å)	y (Å)
C1	0.000	0.591
C2	-1.049	-0.316
C3	-0.766	-1.663
C4	0.553	-2.098
C5	1.591	-1.189
C6	1.311	0.167
N7	-0.187	2.014
O8	-1.298	2.384
H9	-2.059	0.038
H10	-1.565	-2.378
H11	0.765	-3.150
H12	2.608	-1.529
H13	2.096	0.898

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3870	2.3799	2.7447	2.3873	1.3783	1.4351	2.2137	2.1323	3.3562	3.8179	3.3610	2.1183
C2	1.3870		1.3757	2.3960	2.7808	2.4095	2.4844	2.7119	1.0707	2.1254	3.3643	3.8532	3.3714
C3	2.3799	1.3757		1.3890	2.4042	2.7678	3.7215	4.0815	2.1369	1.0726	2.1342	3.3766	3.8400
C4	2.7447	2.3960	1.3890		1.3795	2.3877	4.1773	4.8490	3.3747	2.1365	1.0732	2.1321	3.3693
C5	2.3873	2.7808	2.4042	1.3795		1.3840	3.6631	4.5950	3.8514	3.3726	2.1278	1.0724	2.1469
C6	1.3783	2.4095	2.7678	2.3877	1.3840		2.3785	3.4244	3.3733	3.8404	3.3610	2.1347	1.0725
N7	1.4351	2.4844	3.7215	4.1773	3.6631	2.3785		1.1710	2.7218	4.6029	5.2503	4.5127	2.5411
O8	2.2137	2.7119	4.0815	4.8490	4.5950	3.4244	1.1710		2.4664	4.7699	5.9058	5.5291	3.7051
H9	2.1323	1.0707	2.1369	3.3747	3.8514	3.3733	2.7218	2.4664		2.4666	4.2591	4.9238	4.2434
H10	3.3562	2.1254	1.0726	2.1365	3.3726	3.8404	4.6029	4.7699	2.4666		2.4541	4.2584	4.9126
H11	3.8179	3.3643	2.1342	1.0732	2.1278	3.3610	5.2503	5.9058	4.2591	2.4541		2.4543	4.2608
H12	3.3610	3.8532	3.3766	2.1321	1.0724	2.1347	4.5127	5.5291	4.9238	4.2584	2.4543		2.4804
H13	2.1183	3.3714	3.8400	3.3693	2.1469	1.0725	2.5411	3.7051	4.2434	4.9126	4.2608	2.4804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.961	C1	C2	H9	119.810
C1	C6	C5	119.590	C1	C6	H13	119.086
C1	N7	O8	115.934	C2	C1	C6	121.225
C2	C1	N7	123.360	C2	C3	C4	120.140
C2	C3	H10	119.968	C3	C2	H9	121.229
C3	C4	C5	120.546	C3	C4	H11	119.628
C4	C3	H10	119.892	C4	C5	C6	119.539
C4	C5	H12	120.301	C5	C4	H11	119.827
C5	C6	H13	121.325	C6	C1	N7	115.415
C6	C5	H12	120.161

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/daug-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	2.213
2	C	-0.464
3	C	-0.855
4	C	-0.435
5	C	-0.891
6	C	-0.566
7	N	-0.513
8	O	-1.101
9	H	0.512
10	H	0.575
11	H	0.522
12	H	0.545
13	H	0.458

	x	y	z	Total
	1.078	-3.259	0.000	3.433
CHELPG
AIM
ESP

	x	y	z
x	12.984	-1.380	0.000
y	-1.380	14.863	0.000
z	0.000	0.000	7.070

<r²>	245.640
(<r²>)^1/2	15.673

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)