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	hartrees
Energy at 0K	-357.320742
Energy at 298.15K
HF Energy	-357.320742
Nuclear repulsion energy	326.389240

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'	3417	3094	2.47	75.37	0.17	0.29
2	A'	3397	3076	5.02	155.47	0.12	0.21
3	A'	3385	3065	10.24	48.87	0.24	0.39
4	A'	3376	3058	7.57	94.41	0.74	0.85
5	A'	3362	3045	0.61	49.61	0.75	0.85
6	A'	1770	1603	3.55	52.29	0.54	0.70
7	A'	1762	1596	3.34	13.01	0.74	0.85
8	A'	1662	1505	23.05	2.58	0.40	0.57
9	A'	1638	1483	26.20	20.94	0.31	0.47
10	A'	1588	1439	80.48	82.00	0.32	0.48
11	A'	1488	1348	10.89	3.07	0.37	0.54
12	A'	1370	1241	8.73	0.29	0.59	0.74
13	A'	1318	1194	0.23	2.68	0.75	0.85
14	A'	1266	1146	12.57	9.05	0.66	0.80
15	A'	1232	1115	73.67	61.06	0.24	0.38
16	A'	1188	1076	2.40	0.36	0.21	0.34
17	A'	1132	1025	6.46	1.61	0.18	0.31
18	A'	1103	999	0.16	35.74	0.12	0.21
19	A'	870	788	21.39	8.40	0.59	0.74
20	A'	728	659	19.90	3.56	0.27	0.43
21	A'	705	638	0.03	6.00	0.75	0.86
22	A'	492	445	0.07	2.81	0.31	0.47
23	A'	283	256	3.22	2.65	0.51	0.67
24	A"	1216	1101	1.88	1.48	0.75	0.86
25	A"	1193	1081	0.03	0.12	0.75	0.86
26	A"	1143	1035	10.29	2.02	0.75	0.86
27	A"	1011	915	0.00	4.64	0.75	0.86
28	A"	903	818	68.15	0.26	0.75	0.86
29	A"	805	729	56.73	0.75	0.75	0.86
30	A"	555	502	5.19	0.39	0.75	0.86
31	A"	481	435	0.01	0.09	0.75	0.86
32	A"	287	260	0.05	5.44	0.75	0.86
33	A"	132	120	0.34	0.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.024	-0.337
C3	-0.717	-1.681
C4	0.611	-2.087
C5	1.630	-1.151
C6	1.321	0.197
N7	-0.235	2.019
O8	-1.416	2.338
H9	-2.034	0.012
H10	-1.502	-2.410
H11	0.847	-3.132
H12	2.653	-1.468
H13	2.087	0.944

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3845	2.3861	2.7509	2.3893	1.3796	1.4426	2.2457	2.1163	3.3593	3.8227	3.3612	2.1161
C2	1.3845		1.3784	2.3949	2.7764	2.4045	2.4836	2.7035	1.0687	2.1274	3.3637	3.8473	3.3643
C3	2.3861	1.3784		1.3887	2.4063	2.7707	3.7303	4.0791	2.1442	1.0711	2.1338	3.3772	3.8410
C4	2.7509	2.3949	1.3887		1.3838	2.3915	4.1918	4.8672	3.3763	2.1370	1.0718	2.1344	3.3717
C5	2.3893	2.7764	2.4063	1.3838		1.3832	3.6782	4.6322	3.8446	3.3753	2.1305	1.0709	2.1449
C6	1.3796	2.4045	2.7707	2.3915	1.3832		2.3960	3.4751	3.3600	3.8418	3.3628	2.1324	1.0706
N7	1.4426	2.4836	3.7303	4.1918	3.6782	2.3960		1.2231	2.6950	4.6057	5.2634	4.5278	2.5589
O8	2.2457	2.7035	4.0791	4.8672	4.6322	3.4751	1.2231		2.4074	4.7487	5.9201	5.5720	3.7703
H9	2.1163	1.0687	2.1442	3.3763	3.8446	3.3600	2.6950	2.4074		2.4791	4.2642	4.9155	4.2255
H10	3.3593	2.1274	1.0711	2.1370	3.3753	3.8418	4.6057	4.7487	2.4791		2.4569	4.2605	4.9121
H11	3.8227	3.3637	2.1338	1.0718	2.1305	3.3628	5.2634	5.9201	4.2642	2.4569		2.4567	4.2614
H12	3.3612	3.8473	3.3772	2.1344	1.0709	2.1324	4.5278	5.5720	4.9155	4.2605	2.4567		2.4779
H13	2.1161	3.3643	3.8410	3.3717	2.1449	1.0706	2.5589	3.7703	4.2255	4.9121	4.2614	2.4779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.455	C1	C2	H9	118.673
C1	C6	C5	119.725	C1	C6	H13	118.916
C1	N7	O8	114.546	C2	C1	C6	120.897
C2	C1	N7	122.916	C2	C3	C4	119.875
C2	C3	H10	120.047	C3	C2	H9	121.872
C3	C4	C5	120.441	C3	C4	H11	119.728
C4	C3	H10	120.078	C4	C5	C6	119.608
C4	C5	H12	120.266	C5	C4	H11	119.831
C5	C6	H13	121.359	C6	C1	N7	116.187
C6	C5	H12	120.126

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/3-21G

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	0.139
2	C	-0.188
3	C	-0.248
4	C	-0.216
5	C	-0.249
6	C	-0.180
7	N	-0.046
8	O	-0.345
9	H	0.288
10	H	0.256
11	H	0.256
12	H	0.255
13	H	0.277

	x	y	z	Total
	1.377	-3.505	0.000	3.766
CHELPG
AIM
ESP

	x	y	z
x	11.065	-1.493	0.000
y	-1.493	12.048	0.000
z	0.000	0.000	2.576

<r²>	247.119
(<r²>)^1/2	15.720

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)