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	hartrees
Energy at 0K	-361.685386
Energy at 298.15K
HF Energy	-361.685386
Nuclear repulsion energy	324.670719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3093	10.14
2	A'	3191	3090	11.28
3	A'	3181	3080	9.19
4	A'	3174	3073	5.66
5	A'	3162	3062	0.90
6	A'	1639	1587	2.69
7	A'	1633	1581	1.52
8	A'	1565	1516	165.40
9	A'	1500	1452	10.03
10	A'	1482	1435	51.36
11	A'	1369	1326	13.50
12	A'	1340	1297	8.22
13	A'	1195	1157	10.19
14	A'	1182	1144	1.07
15	A'	1117	1082	143.64
16	A'	1093	1058	6.99
17	A'	1035	1002	5.83
18	A'	1016	984	1.84
19	A'	824	798	40.01
20	A'	674	652	8.39
21	A'	614	594	0.07
22	A'	438	424	1.29
23	A'	247	239	2.12
24	A"	1025	993	0.12
25	A"	1011	979	0.01
26	A"	972	941	3.70
27	A"	872	844	0.00
28	A"	784	759	50.82
29	A"	699	677	25.37
30	A"	468	453	2.04
31	A"	416	403	0.00
32	A"	242	234	0.24
33	A"	112	109	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.053	-0.325
C3	-0.761	-1.678
C4	0.570	-2.108
C5	1.614	-1.187
C6	1.328	0.173
N7	-0.188	2.025
O8	-1.348	2.392
H9	-2.070	0.047
H10	-1.562	-2.408
H11	0.789	-3.169
H12	2.642	-1.530
H13	2.109	0.925

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3972	2.3959	2.7610	2.4034	1.3933	1.4431	2.2474	2.1410	3.3836	3.8447	3.3893	2.1347
C2	1.3972		1.3844	2.4109	2.8029	2.4325	2.5033	2.7330	1.0828	2.1443	3.3886	3.8859	3.3996
C3	2.3959	1.3844		1.3986	2.4255	2.7913	3.7466	4.1124	2.1652	1.0835	2.1508	3.4058	3.8742
C4	2.7610	2.4109	1.3986		1.3923	2.4036	4.2013	4.8916	3.4074	2.1530	1.0837	2.1506	3.4003
C5	2.4034	2.8029	2.4255	1.3923		1.3897	3.6827	4.6457	3.8852	3.4028	2.1471	1.0830	2.1684
C6	1.3933	2.4325	2.7913	2.4036	1.3897		2.3933	3.4764	3.4005	3.8748	3.3854	2.1505	1.0835
N7	1.4431	2.5033	3.7466	4.2013	3.6827	2.3933		1.2162	2.7298	4.6403	5.2848	4.5433	2.5472
O8	2.2474	2.7330	4.1124	4.8916	4.6457	3.4764	1.2162		2.4542	4.8048	5.9577	5.5943	3.7554
H9	2.1410	1.0828	2.1652	3.4074	3.8852	3.4005	2.7298	2.4542		2.5065	4.3029	4.9682	4.2700
H10	3.3836	2.1443	1.0835	2.1530	3.4028	3.8748	4.6403	4.8048	2.5065		2.4713	4.2942	4.9577
H11	3.8447	3.3886	2.1508	1.0837	2.1471	3.3854	5.2848	5.9577	4.3029	2.4713		2.4736	4.3010
H12	3.3893	3.8859	3.4058	2.1506	1.0830	2.1505	4.5433	5.5943	4.9682	4.2942	2.4736		2.5113
H13	2.1347	3.3996	3.8742	3.4003	2.1684	1.0835	2.5472	3.7554	4.2700	4.9577	4.3010	2.5113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.934	C1	C2	H9	118.834
C1	C6	C5	119.451	C1	C6	H13	118.527
C1	N7	O8	115.099	C2	C1	C6	121.324
C2	C1	N7	123.603	C2	C3	C4	120.061
C2	C3	H10	120.167	C3	C2	H9	122.232
C3	C4	C5	120.700	C3	C4	H11	119.559
C4	C3	H10	119.772	C4	C5	C6	119.530
C4	C5	H12	120.128	C5	C4	H11	119.741
C5	C6	H13	122.022	C6	C1	N7	115.073
C6	C5	H12	120.341

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: TPSSh/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	0.057
2	C	-0.071
3	C	-0.091
4	C	-0.063
5	C	-0.094
6	C	-0.056
7	N	0.041
8	O	-0.214
9	H	0.095
10	H	0.102
11	H	0.101
12	H	0.101
13	H	0.092

	x	y	z	Total
	1.138	-3.561	0.000	3.738
CHELPG
AIM
ESP

	x	y	z
x	13.177	-1.736	0.000
y	-1.736	16.000	0.000
z	0.000	0.000	5.595

<r²>	248.892
(<r²>)^1/2	15.776

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)