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	hartrees
Energy at 0K	-361.311689
Energy at 298.15K
HF Energy	-360.916104
Nuclear repulsion energy	324.538146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3085	7.09
2	A'	3229	3081	6.84
3	A'	3219	3072	5.87
4	A'	3213	3066	5.40
5	A'	3202	3056	0.42
6	A'	1642	1567	1.85
7	A'	1638	1564	1.74
8	A'	1543	1472	85.39
9	A'	1506	1438	14.20
10	A'	1477	1409	91.28
11	A'	1376	1313	15.49
12	A'	1347	1285	10.02
13	A'	1206	1151	10.50
14	A'	1194	1140	1.32
15	A'	1133	1081	156.90
16	A'	1103	1053	5.25
17	A'	1041	994	4.92
18	A'	1017	971	2.05
19	A'	832	794	40.06
20	A'	683	652	9.60
21	A'	627	598	0.13
22	A'	448	428	1.35
23	A'	260	249	1.88
24	A"	889	848	0.34
25	A"	876	836	0.87
26	A"	846	808	0.07
27	A"	824	787	0.00
28	A"	727	693	93.78
29	A"	408	390	0.88
30	A"	371	354	0.00
31	A"	231	221	0.28
32	A"	100	95	0.06
33	A"	757i	723i	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.053	-0.324
C3	-0.761	-1.678
C4	0.569	-2.110
C5	1.613	-1.189
C6	1.327	0.172
N7	-0.185	2.025
O8	-1.347	2.398
H9	-2.071	0.040
H10	-1.562	-2.405
H11	0.788	-3.170
H12	2.639	-1.530
H13	2.109	0.920

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3968	2.3958	2.7626	2.4033	1.3926	1.4433	2.2520	2.1437	3.3812	3.8446	3.3870	2.1345
C2	1.3968		1.3855	2.4126	2.8025	2.4318	2.5042	2.7380	1.0811	2.1426	3.3891	3.8839	3.3985
C3	2.3958	1.3855		1.3980	2.4234	2.7902	3.7477	4.1184	2.1612	1.0818	2.1497	3.4027	3.8716
C4	2.7626	2.4126	1.3980		1.3921	2.4048	4.2029	4.8983	3.4050	2.1512	1.0820	2.1494	3.3990
C5	2.4033	2.8025	2.4234	1.3921		1.3903	3.6820	4.6501	3.8833	3.3997	2.1460	1.0814	2.1663
C6	1.3926	2.4318	2.7902	2.4048	1.3903		2.3915	3.4796	3.4011	3.8720	3.3852	2.1487	1.0820
N7	1.4433	2.5042	3.7477	4.2029	3.6820	2.3915		1.2206	2.7378	4.6393	5.2847	4.5398	2.5465
O8	2.2520	2.7380	4.1184	4.8983	4.6501	3.4796	1.2206		2.4664	4.8083	5.9629	5.5961	3.7592
H9	2.1437	1.0811	2.1612	3.4050	3.8833	3.4011	2.7378	2.4664		2.4983	4.2984	4.9647	4.2720
H10	3.3812	2.1426	1.0818	2.1512	3.3997	3.8720	4.6393	4.8083	2.4983		2.4705	4.2907	4.9534
H11	3.8446	3.3891	2.1497	1.0820	2.1460	3.3852	5.2847	5.9629	4.2984	2.4705		2.4728	4.2980
H12	3.3870	3.8839	3.4027	2.1494	1.0814	2.1487	4.5398	5.5961	4.9647	4.2907	2.4728		2.5066
H13	2.1345	3.3985	3.8716	3.3990	2.1663	1.0820	2.5465	3.7592	4.2720	4.9534	4.2980	2.5066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.874	C1	C2	H9	119.243
C1	C6	C5	119.440	C1	C6	H13	118.672
C1	N7	O8	115.170	C2	C1	C6	121.336
C2	C1	N7	123.696	C2	C3	C4	120.164
C2	C3	H10	120.044	C3	C2	H9	121.883
C3	C4	C5	120.582	C3	C4	H11	119.631
C4	C3	H10	119.792	C4	C5	C6	119.604
C4	C5	H12	120.154	C5	C4	H11	119.786
C5	C6	H13	121.888	C6	C1	N7	114.969
C6	C5	H12	120.242

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/TZVP

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	-0.136
2	C	-0.110
3	C	-0.082
4	C	-0.092
5	C	-0.080
6	C	-0.126
7	N	0.173
8	O	-0.164
9	H	0.133
10	H	0.122
11	H	0.122
12	H	0.121
13	H	0.118

	x	y	z	Total
	1.104	-3.589	0.000	3.755
CHELPG
AIM
ESP

	x	y	z
x	12.990	-1.731	0.000
y	-1.731	15.639	0.000
z	0.000	0.000	5.994

<r²>	249.702
(<r²>)^1/2	15.802

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)