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	hartrees
Energy at 0K	-360.943975
Energy at 298.15K
HF Energy	-360.677407
Nuclear repulsion energy	321.281969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3248	9.83
2	A'	3244	3244	9.56
3	A'	3232	3232	10.89
4	A'	3224	3224	8.49
5	A'	3212	3212	0.62
6	A'	1649	1649	6.94
7	A'	1640	1640	14.68
8	A'	1536	1536	1.57
9	A'	1518	1518	12.12
10	A'	1394	1394	7.28
11	A'	1381	1381	7.41
12	A'	1329	1329	97.41
13	A'	1234	1234	4.21
14	A'	1229	1229	1.07
15	A'	1162	1162	148.25
16	A'	1119	1119	4.08
17	A'	1054	1054	5.61
18	A'	1033	1033	2.08
19	A'	833	833	25.31
20	A'	682	682	13.83
21	A'	643	643	0.12
22	A'	457	457	0.22
23	A'	258	258	2.66
24	A"	993	993	0.07
25	A"	988	988	0.12
26	A"	956	956	4.06
27	A"	875	875	0.00
28	A"	778	778	78.80
29	A"	680	680	13.93
30	A"	480	480	1.68
31	A"	423	423	0.00
32	A"	254	254	0.55
33	A"	123	123	0.17

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.052	-0.336
C3	-0.745	-1.699
C4	0.599	-2.120
C5	1.642	-1.180
C6	1.342	0.188
N7	-0.200	2.031
O8	-1.416	2.404
H9	-2.074	0.023
H10	-1.542	-2.435
H11	0.830	-3.181
H12	2.675	-1.512
H13	2.118	0.946

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4074	2.4158	2.7845	2.4211	1.4038	1.4459	2.2939	2.1531	3.4036	3.8699	3.4075	2.1464
C2	1.4074		1.3965	2.4305	2.8229	2.4506	2.5159	2.7641	1.0841	2.1553	3.4104	3.9074	3.4194
C3	2.4158	1.3965		1.4090	2.4433	2.8139	3.7696	4.1570	2.1750	1.0850	2.1627	3.4251	3.8982
C4	2.7845	2.4305	1.4090		1.4043	2.4248	4.2275	4.9524	3.4266	2.1645	1.0854	2.1627	3.4220
C5	2.4211	2.8229	2.4433	1.4043		1.4003	3.7019	4.7112	3.9065	3.4230	2.1596	1.0846	2.1787
C6	1.4038	2.4506	2.8139	2.4248	1.4003		2.4032	3.5381	3.4208	3.8988	3.4075	2.1600	1.0849
N7	1.4459	2.5159	3.7696	4.2275	3.7019	2.4032		1.2720	2.7472	4.6635	5.3126	4.5626	2.5594
O8	2.2939	2.7641	4.1570	4.9524	4.7112	3.5381	1.2720		2.4702	4.8403	6.0191	5.6629	3.8230
H9	2.1531	1.0841	2.1750	3.4266	3.9065	3.4208	2.7472	2.4702		2.5148	4.3241	4.9911	4.2932
H10	3.4036	2.1553	1.0850	2.1645	3.4230	3.8988	4.6635	4.8403	2.5148		2.4865	4.3168	4.9831
H11	3.8699	3.4104	2.1627	1.0854	2.1596	3.4075	5.3126	6.0191	4.3241	2.4865		2.4876	4.3234
H12	3.4075	3.9074	3.4251	2.1627	1.0846	2.1600	4.5626	5.6629	4.9911	4.3168	2.4876		2.5205
H13	2.1464	3.4194	3.8982	3.4220	2.1787	1.0849	2.5594	3.8230	4.2932	4.9831	4.3234	2.5205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.984	C1	C2	H9	119.005
C1	C6	C5	119.402	C1	C6	H13	118.629
C1	N7	O8	114.978	C2	C1	C6	121.317
C2	C1	N7	123.705	C2	C3	C4	120.069
C2	C3	H10	120.060	C3	C2	H9	122.012
C3	C4	C5	120.566	C3	C4	H11	119.664
C4	C3	H10	119.871	C4	C5	C6	119.663
C4	C5	H12	120.129	C5	C4	H11	119.770
C5	C6	H13	121.969	C6	C1	N7	114.978
C6	C5	H12	120.208

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP/6-31G

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	0.072
2	C	-0.067
3	C	-0.156
4	C	-0.115
5	C	-0.154
6	C	-0.090
7	N	-0.037
8	O	-0.288
9	H	0.185
10	H	0.159
11	H	0.157
12	H	0.159
13	H	0.177

	x	y	z	Total
	1.351	-4.002	0.000	4.224
CHELPG
AIM
ESP

	x	y	z
x	12.070	-1.924	0.000
y	-1.924	14.553	0.000
z	0.000	0.000	3.321

<r²>	253.607
(<r²>)^1/2	15.925

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)