CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-566.861070
Energy at 298.15K	-566.873181
HF Energy	-565.905993
Nuclear repulsion energy	750.437261

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3351	3131	0.00
2	A_g	3332	3113	0.00
3	A_g	3319	3101	0.00
4	A_g	3307	3090	0.00
5	A_g	3295	3079	0.00
6	A_g	1718	1605	0.00
7	A_g	1706	1594	0.00
8	A_g	1611	1505	0.00
9	A_g	1594	1490	0.00
10	A_g	1554	1452	0.00
11	A_g	1447	1352	0.00
12	A_g	1334	1247	0.00
13	A_g	1288	1204	0.00
14	A_g	1247	1165	0.00
15	A_g	1217	1138	0.00
16	A_g	1160	1084	0.00
17	A_g	1104	1032	0.00
18	A_g	1078	1008	0.00
19	A_g	967	904	0.00
20	A_g	736	688	0.00
21	A_g	683	638	0.00
22	A_g	316	295	0.00
23	A_g	232	217	0.00
24	A_u	1083	1012	2.50
25	A_u	1065	995	0.63
26	A_u	1037	969	18.56
27	A_u	939	877	0.00
28	A_u	860	804	98.12
29	A_u	760	710	104.77
30	A_u	601	561	17.98
31	A_u	455	425	0.02
32	A_u	334	313	0.70
33	A_u	68	64	1.39
34	A_u	34	32	0.02
35	B_g	1084	1012	0.00
36	B_g	1065	995	0.00
37	B_g	1031	963	0.00
38	B_g	940	878	0.00
39	B_g	839	784	0.00
40	B_g	753	704	0.00
41	B_g	533	498	0.00
42	B_g	457	427	0.00
43	B_g	285	266	0.00
44	B_g	128	120	0.00
45	B_u	3350	3131	4.34
46	B_u	3331	3112	17.16
47	B_u	3319	3101	37.39
48	B_u	3307	3090	17.52
49	B_u	3295	3078	0.36
50	B_u	1719	1606	4.07
51	B_u	1702	1590	7.00
52	B_u	1615	1509	42.62
53	B_u	1577	1474	17.39
54	B_u	1444	1349	4.36
55	B_u	1332	1244	5.76
56	B_u	1301	1216	0.45
57	B_u	1266	1183	14.37
58	B_u	1233	1152	18.07
59	B_u	1163	1087	9.94
60	B_u	1102	1029	15.93
61	B_u	1079	1008	0.36
62	B_u	866	809	1.39
63	B_u	688	643	0.29
64	B_u	587	548	3.30
65	B_u	552	516	22.20
66	B_u	86	81	1.54

Unscaled Zero Point Vibrational Energy (zpe) 43929.0 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 41047.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CISD/3-21G*

A	B	C
0.09216	0.00970	0.00878

See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.007	0.629
N2	0.007	-0.629
C3	1.287	1.255
C4	-1.287	-1.255
C5	1.288	2.644
C6	-1.288	-2.644
C7	2.491	0.552
C8	-2.491	-0.552
C9	2.491	3.339
C10	-2.491	-3.339
C11	3.690	1.247
C12	-3.690	-1.247
C13	3.693	2.642
C14	-3.693	-2.642
H15	0.342	3.158
H16	-0.342	-3.158
H17	2.463	-0.522
H18	-2.463	0.522
H19	2.489	4.417
H20	-2.489	-4.417
H21	4.622	0.707
H22	-4.622	-0.707
H23	4.628	3.178
H24	-4.628	-3.178

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
N1		1.2584	1.4376	2.2776	2.3949	3.5144	2.4993	2.7504	3.6860	4.6817	3.7485	4.1331	4.2124	4.9280	2.5526	3.8017	2.7255	2.4582	4.5365	5.6235	4.6303	4.8046	5.2900	5.9873
N2	1.2584		2.2776	1.4376	3.5144	2.3949	2.7504	2.4993	4.6817	3.6860	4.1331	3.7485	4.9280	4.2124	3.8017	2.5526	2.4582	2.7255	5.6235	4.5365	4.8046	4.6303	5.9873	5.2900
C3	1.4376	2.2776		3.5951	1.3889	4.6721	1.3937	4.1880	2.4072	5.9481	2.4029	5.5705	2.7773	6.3235	2.1248	4.7036	2.1309	3.8211	3.3829	6.8139	3.3801	6.2265	3.8551	7.3919
C4	2.2776	1.4376	3.5951		4.6721	1.3889	4.1880	1.3937	5.9481	2.4072	5.5705	2.4029	6.3235	2.7773	4.7036	2.1248	3.8211	2.1309	6.8139	3.3829	6.2265	3.3801	7.3919	3.8551
C5	2.3949	3.5144	1.3889	4.6721		5.8814	2.4125	4.9491	1.3897	7.0765	2.7786	6.3180	2.4054	7.2628	1.0768	6.0260	3.3770	4.3094	2.1419	8.0074	3.8563	6.7939	3.3829	8.3001
C6	3.5144	2.3949	4.6721	1.3889	5.8814		4.9491	2.4125	7.0765	1.3897	6.3180	2.7786	7.2628	2.4054	6.0260	1.0768	4.3094	3.3770	8.0074	2.1419	6.7939	3.8563	8.3001	3.3829
C7	2.4993	2.7504	1.3937	4.1880	2.4125	4.9491		5.1028	2.7870	6.3217	1.3858	6.4375	2.4106	6.9604	3.3773	4.6680	1.0751	4.9541	3.8644	7.0354	2.1372	7.2239	3.3854	8.0373
C8	2.7504	2.4993	4.1880	1.3937	4.9491	2.4125	5.1028		6.3217	2.7870	6.4375	1.3858	6.9604	2.4106	4.6680	3.3773	4.9541	1.0751	7.0354	3.8644	7.2239	2.1372	8.0373	3.3854
C9	3.6860	4.6817	2.4072	5.9481	1.3897	7.0765	2.7870	6.3217		8.3322	2.4116	7.6967	1.3902	8.6034	2.1567	7.0879	3.8618	5.6990	1.0774	9.2176	3.3875	8.1835	2.1435	9.6518
C10	4.6817	3.6860	5.9481	2.4072	7.0765	1.3897	6.3217	2.7870	8.3322		7.6967	2.4116	8.6034	1.3902	7.0879	2.1567	5.6990	3.8618	9.2176	1.0774	8.1835	3.3875	9.6518	2.1435
C11	3.7485	4.1331	2.4029	5.5705	2.7786	6.3180	1.3858	6.4375	2.4116	7.6967		7.7900	1.3947	8.3448	3.8550	5.9714	2.1530	6.1957	3.3896	8.3824	1.0777	8.5389	2.1467	9.4220
C12	4.1331	3.7485	5.5705	2.4029	6.3180	2.7786	6.4375	1.3858	7.6967	2.4116	7.7900		8.3448	1.3947	5.9714	3.8550	6.1957	2.1530	8.3824	3.3896	8.5389	1.0777	9.4220	2.1467
C13	4.2124	4.9280	2.7773	6.3235	2.4054	7.2628	2.4106	6.9604	1.3902	8.6034	1.3947	8.3448		9.0817	3.3910	7.0652	3.3947	6.5110	2.1449	9.3835	2.1466	8.9645	1.0778	10.1546
C14	4.9280	4.2124	6.3235	2.7773	7.2628	2.4054	6.9604	2.4106	8.6034	1.3902	8.3448	1.3947	9.0817		7.0652	3.3910	6.5110	3.3947	9.3835	2.1449	8.9645	2.1466	10.1546	1.0778
H15	2.5526	3.8017	2.1248	4.7036	1.0768	6.0260	3.3773	4.6680	2.1567	7.0879	3.8550	5.9714	3.3910	7.0652		6.3525	4.2477	3.8489	2.4895	8.0865	4.9327	6.2911	4.2865	8.0525
H16	3.8017	2.5526	4.7036	2.1248	6.0260	1.0768	4.6680	3.3773	7.0879	2.1567	5.9714	3.8550	7.0652	3.3910	6.3525		3.8489	4.2477	8.0865	2.4895	6.2911	4.9327	8.0525	4.2865
H17	2.7255	2.4582	2.1309	3.8211	3.3770	4.3094	1.0751	4.9541	3.8618	5.6990	2.1530	6.1957	3.3947	6.5110	4.2477	3.8489		5.0358	4.9392	6.3004	2.4845	7.0880	4.2870	7.5724
H18	2.4582	2.7255	3.8211	2.1309	4.3094	3.3770	4.9541	1.0751	5.6990	3.8618	6.1957	2.1530	6.5110	3.3947	3.8489	4.2477	5.0358		6.3004	4.9392	7.0880	2.4845	7.5724	4.2870
H19	4.5365	5.6235	3.3829	6.8139	2.1419	8.0074	3.8644	7.0354	1.0774	9.2176	3.3896	8.3824	2.1449	9.3835	2.4895	8.0865	4.9392	6.3004		10.1402	4.2797	8.7652	2.4719	10.4087
H20	5.6235	4.5365	6.8139	3.3829	8.0074	2.1419	7.0354	3.8644	9.2176	1.0774	8.3824	3.3896	9.3835	2.1449	8.0865	2.4895	6.3004	4.9392	10.1402		8.7652	4.2797	10.4087	2.4719
H21	4.6303	4.8046	3.3801	6.2265	3.8563	6.7939	2.1372	7.2239	3.3875	8.1835	1.0777	8.5389	2.1466	8.9645	4.9327	6.2911	2.4845	7.0880	4.2797	8.7652		9.3523	2.4712	10.0332
H22	4.8046	4.6303	6.2265	3.3801	6.7939	3.8563	7.2239	2.1372	8.1835	3.3875	8.5389	1.0777	8.9645	2.1466	6.2911	4.9327	7.0880	2.4845	8.7652	4.2797	9.3523		10.0332	2.4712
H23	5.2900	5.9873	3.8551	7.3919	3.3829	8.3001	3.3854	8.0373	2.1435	9.6518	2.1467	9.4220	1.0778	10.1546	4.2865	8.0525	4.2870	7.5724	2.4719	10.4087	2.4712	10.0332		11.2285
H24	5.9873	5.2900	7.3919	3.8551	8.3001	3.3829	8.0373	3.3854	9.6518	2.1435	9.4220	2.1467	10.1546	1.0778	8.0525	4.2865	7.5724	4.2870	10.4087	2.4719	10.0332	2.4712	11.2285

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.137	N1	C3	C5	115.831
N1	C3	C7	123.941	N2	N1	C3	115.137
N2	C4	C6	115.831	N2	C4	C8	123.941
C3	C5	C9	120.078	C3	C5	H15	118.488
C3	C7	C11	119.657	C3	C7	H17	118.784
C4	C6	C10	120.078	C4	C6	H16	118.488
C4	C8	C12	119.657	C4	C8	H18	118.784
C5	C3	C7	120.228	C5	C9	C13	119.832
C5	C9	H19	119.965	C6	C4	C8	120.228
C6	C10	C14	119.832	C6	C10	H20	119.965
C7	C11	C13	120.217	C7	C11	H21	119.824
C8	C12	C14	120.217	C8	C12	H22	119.824
C9	C5	H15	121.434	C9	C13	C11	119.989
C9	C13	H23	120.050	C10	C6	H16	121.434
C10	C14	C12	119.989	C10	C14	H24	120.050
C11	C7	H17	121.559	C11	C13	H23	119.961
C12	C8	H18	121.559	C12	C14	H24	119.961
C13	C9	H19	120.203	C13	C11	H21	119.959
C14	C10	H20	120.203	C14	C12	H22	119.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CISD/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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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: CISD/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)