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	hartrees
Energy at 0K	-361.293471
Energy at 298.15K	-361.286185
HF Energy	-359.346453
Nuclear repulsion energy	327.234812

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	3220	2.77	81.18	0.18	0.31
2	A'	3399	3203	12.51	181.43	0.12	0.21
3	A'	3388	3193	21.36	56.06	0.28	0.44
4	A'	3379	3184	11.42	106.42	0.72	0.84
5	A'	3366	3171	0.75	49.50	0.75	0.86
6	A'	1930	1818	185.42	84.18	0.28	0.44
7	A'	1802	1698	4.76	47.41	0.48	0.65
8	A'	1788	1685	48.81	73.54	0.51	0.67
9	A'	1657	1561	0.88	4.82	0.30	0.46
10	A'	1623	1529	16.86	2.22	0.51	0.68
11	A'	1465	1380	6.60	1.05	0.42	0.59
12	A'	1359	1280	13.04	0.15	0.74	0.85
13	A'	1308	1232	26.88	28.36	0.33	0.50
14	A'	1265	1192	61.75	38.26	0.18	0.31
15	A'	1236	1165	20.53	13.30	0.73	0.85
16	A'	1177	1109	0.51	0.59	0.54	0.71
17	A'	1120	1055	1.45	7.20	0.12	0.21
18	A'	1091	1028	1.00	28.87	0.10	0.19
19	A'	904	852	20.27	7.01	0.37	0.54
20	A'	730	688	15.94	3.59	0.17	0.29
21	A'	672	633	0.05	6.56	0.75	0.86
22	A'	486	458	0.12	2.68	0.33	0.50
23	A'	284	268	2.81	2.39	0.47	0.64
24	A"	1138	1072	0.07	0.62	0.75	0.86
25	A"	1117	1053	0.03	0.02	0.75	0.86
26	A"	1073	1011	5.53	2.24	0.75	0.86
27	A"	962	906	0.00	3.27	0.75	0.86
28	A"	856	807	67.63	0.05	0.75	0.86
29	A"	755	712	22.36	0.62	0.75	0.86
30	A"	523	492	2.11	0.32	0.75	0.86
31	A"	461	435	0.03	0.04	0.75	0.86
32	A"	276	260	0.11	3.93	0.75	0.86
33	A"	115	109	0.44	0.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.053	-0.324
C3	-0.752	-1.681
C4	0.581	-2.109
C5	1.622	-1.180
C6	1.333	0.183
N7	-0.187	2.025
O8	-1.379	2.380
H9	-2.076	0.040
H10	-1.554	-2.413
H11	0.805	-3.173
H12	2.655	-1.518
H13	2.114	0.938

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3982	2.3977	2.7670	2.4056	1.3954	1.4413	2.2542	2.1487	3.3873	3.8540	3.3941	2.1418
C2	1.3982		1.3896	2.4199	2.8088	2.4387	2.5039	2.7232	1.0857	2.1488	3.4012	3.8953	3.4092
C3	2.3977	1.3896		1.4000	2.4265	2.7961	3.7489	4.1083	2.1711	1.0868	2.1567	3.4106	3.8823
C4	2.7670	2.4199	1.4000		1.3957	2.4120	4.2052	4.8979	3.4172	2.1571	1.0870	2.1563	3.4112
C5	2.4056	2.8088	2.4265	1.3957		1.3931	3.6806	4.6558	3.8941	3.4080	2.1539	1.0865	2.1743
C6	1.3954	2.4387	2.7961	2.4120	1.3931		2.3883	3.4897	3.4113	3.8828	3.3967	2.1545	1.0868
N7	1.4413	2.5039	3.7489	4.2052	3.6806	2.3883		1.2436	2.7402	4.6448	5.2919	4.5423	2.5449
O8	2.2542	2.7232	4.1083	4.8979	4.6558	3.4897	1.2436		2.4409	4.7962	5.9665	5.6093	3.7787
H9	2.1487	1.0857	2.1711	3.4172	3.8941	3.4113	2.7402	2.4409		2.5084	4.3154	4.9806	4.2849
H10	3.3873	2.1488	1.0868	2.1571	3.4080	3.8828	4.6448	4.7962	2.5084		2.4790	4.3034	4.9691
H11	3.8540	3.4012	2.1567	1.0870	2.1539	3.3967	5.2919	5.9665	4.3154	2.4790		2.4814	4.3142
H12	3.3941	3.8953	3.4106	2.1563	1.0865	2.1545	4.5423	5.6093	4.9806	4.3034	2.4814		2.5153
H13	2.1418	3.4092	3.8823	3.4112	2.1743	1.0868	2.5449	3.7787	4.2849	4.9691	4.3142	2.5153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.011	C1	C2	H9	119.602
C1	C6	C5	119.612	C1	C6	H13	119.019
C1	N7	O8	115.507	C2	C1	C6	121.158
C2	C1	N7	123.371	C2	C3	C4	120.097
C2	C3	H10	119.983	C3	C2	H9	121.386
C3	C4	C5	120.590	C3	C4	H11	119.618
C4	C3	H10	119.919	C4	C5	C6	119.530
C4	C5	H12	120.293	C5	C4	H11	119.791
C5	C6	H13	121.368	C6	C1	N7	115.471
C6	C5	H12	120.177

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: G3

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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: G3

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)