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	hartrees
Energy at 0K	-359.469652
Energy at 298.15K
HF Energy	-359.469652
Nuclear repulsion energy	328.012690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3371	3068	2.92	86.20	0.20	0.33
2	A'	3355	3054	9.77	181.75	0.14	0.25
3	A'	3344	3043	15.41	58.04	0.29	0.44
4	A'	3335	3035	9.36	100.55	0.72	0.84
5	A'	3320	3022	0.57	46.26	0.75	0.86
6	A'	1910	1738	192.82	85.69	0.30	0.47
7	A'	1782	1622	2.57	41.27	0.49	0.66
8	A'	1769	1610	46.27	76.32	0.52	0.68
9	A'	1642	1494	0.90	4.69	0.36	0.53
10	A'	1608	1463	16.61	2.28	0.52	0.68
11	A'	1456	1325	7.02	1.08	0.40	0.57
12	A'	1343	1222	11.06	0.18	0.38	0.55
13	A'	1294	1178	21.53	23.47	0.31	0.47
14	A'	1251	1138	60.94	43.18	0.19	0.32
15	A'	1217	1108	23.39	11.30	0.74	0.85
16	A'	1161	1057	1.24	1.06	0.74	0.85
17	A'	1111	1011	2.05	4.28	0.09	0.16
18	A'	1085	988	1.29	40.90	0.08	0.14
19	A'	896	816	22.62	7.94	0.29	0.45
20	A'	729	663	15.31	4.04	0.15	0.26
21	A'	670	610	0.05	6.55	0.75	0.86
22	A'	483	439	0.26	2.61	0.25	0.39
23	A'	283	257	2.35	2.23	0.44	0.61
24	A"	1134	1032	0.07	0.36	0.75	0.86
25	A"	1119	1019	0.00	0.09	0.75	0.86
26	A"	1074	977	5.45	0.14	0.75	0.86
27	A"	957	871	0.01	0.02	0.75	0.86
28	A"	856	779	66.80	0.74	0.75	0.86
29	A"	759	691	29.90	0.22	0.75	0.86
30	A"	525	477	4.00	0.37	0.75	0.86
31	A"	461	420	0.02	0.00	0.75	0.86
32	A"	274	250	0.03	2.68	0.75	0.86
33	A"	110	100	0.27	0.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.591
C2	-1.049	-0.317
C3	-0.765	-1.663
C4	0.554	-2.097
C5	1.592	-1.188
C6	1.311	0.167
N7	-0.188	2.014
O8	-1.299	2.383
H9	-2.059	0.039
H10	-1.564	-2.379
H11	0.766	-3.149
H12	2.609	-1.528
H13	2.095	0.899

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3869	2.3800	2.7447	2.3872	1.3783	1.4356	2.2136	2.1315	3.3563	3.8179	3.3610	2.1176
C2	1.3869		1.3757	2.3957	2.7805	2.4091	2.4848	2.7115	1.0707	2.1255	3.3642	3.8529	3.3706
C3	2.3800	1.3757		1.3888	2.4040	2.7675	3.7220	4.0811	2.1374	1.0727	2.1341	3.3765	3.8397
C4	2.7447	2.3957	1.3888		1.3795	2.3874	4.1779	4.8486	3.3747	2.1364	1.0733	2.1321	3.3695
C5	2.3872	2.7805	2.4040	1.3795		1.3838	3.6636	4.5948	3.8511	3.3726	2.1278	1.0724	2.1473
C6	1.3783	2.4091	2.7675	2.3874	1.3838		2.3791	3.4245	3.3726	3.8402	3.3607	2.1346	1.0725
N7	1.4356	2.4848	3.7220	4.1779	3.6636	2.3791		1.1711	2.7209	4.6035	5.2509	4.5132	2.5405
O8	2.2136	2.7115	4.0811	4.8486	4.5948	3.4245	1.1711		2.4645	4.7693	5.9055	5.5291	3.7044
H9	2.1315	1.0707	2.1374	3.3747	3.8511	3.3726	2.7209	2.4645		2.4676	4.2595	4.9235	4.2419
H10	3.3563	2.1255	1.0727	2.1364	3.3726	3.8402	4.6035	4.7693	2.4676		2.4540	4.2584	4.9124
H11	3.8179	3.3642	2.1341	1.0733	2.1278	3.3607	5.2509	5.9055	4.2595	2.4540		2.4544	4.2611
H12	3.3610	3.8529	3.3765	2.1321	1.0724	2.1346	4.5132	5.5291	4.9235	4.2584	2.4544		2.4812
H13	2.1176	3.3706	3.8397	3.3695	2.1473	1.0725	2.5405	3.7044	4.2419	4.9124	4.2611	2.4812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.976	C1	C2	H9	119.741
C1	C6	C5	119.606	C1	C6	H13	119.015
C1	N7	O8	115.878	C2	C1	C6	121.205
C2	C1	N7	123.362	C2	C3	C4	120.130
C2	C3	H10	119.974	C3	C2	H9	121.282
C3	C4	C5	120.550	C3	C4	H11	119.628
C4	C3	H10	119.895	C4	C5	C6	119.532
C4	C5	H12	120.300	C5	C4	H11	119.822
C5	C6	H13	121.379	C6	C1	N7	115.433
C6	C5	H12	120.168

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/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	0.079
2	C	-0.178
3	C	-0.150
4	C	-0.130
5	C	-0.158
6	C	-0.148
7	N	0.096
8	O	-0.250
9	H	0.182
10	H	0.164
11	H	0.162
12	H	0.163
13	H	0.168

	x	y	z	Total
	1.086	-3.231	0.000	3.409
CHELPG
AIM
ESP

	x	y	z
x	12.361	-1.376	0.000
y	-1.376	14.013	0.000
z	0.000	0.000	5.602

<r²>	245.451
(<r²>)^1/2	15.667

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)