CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-567.241749
Energy at 298.15K	-567.253116
HF Energy	-565.893239
Nuclear repulsion energy	741.390397

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3200	3101	0.00
2	A_g	3179	3081	0.00
3	A_g	3167	3070	0.00
4	A_g	3156	3058	0.00
5	A_g	3144	3047	0.00
6	A_g	1611	1561	0.00
7	A_g	1600	1550	0.00
8	A_g	1526	1479	0.00
9	A_g	1503	1457	0.00
10	A_g	1387	1344	0.00
11	A_g	1332	1291	0.00
12	A_g	1266	1227	0.00
13	A_g	1225	1187	0.00
14	A_g	1185	1149	0.00
15	A_g	1135	1100	0.00
16	A_g	1098	1064	0.00
17	A_g	1048	1016	0.00
18	A_g	1016	984	0.00
19	A_g	903	875	0.00
20	A_g	696	675	0.00
21	A_g	648	628	0.00
22	A_g	297	288	0.00
23	A_g	221	214	0.00
24	A_u	975	945	2.18
25	A_u	948	919	0.04
26	A_u	934	905	14.41
27	A_u	862	835	0.00
28	A_u	783	758	106.45
29	A_u	693	672	66.66
30	A_u	551	534	15.00
31	A_u	421	408	0.01
32	A_u	309	300	0.46
33	A_u	63	61	1.23
34	A_u	33	32	0.02
35	B_g	975	945	0.00
36	B_g	948	919	0.00
37	B_g	930	901	0.00
38	B_g	862	836	0.00
39	B_g	765	742	0.00
40	B_g	684	663	0.00
41	B_g	488	473	0.00
42	B_g	423	410	0.00
43	B_g	256	249	0.00
44	B_g	119	115	0.00
45	B_u	3200	3101	4.65
46	B_u	3179	3081	23.11
47	B_u	3167	3069	39.13
48	B_u	3156	3058	17.44
49	B_u	3144	3047	0.36
50	B_u	1609	1560	6.27
51	B_u	1597	1548	6.04
52	B_u	1528	1481	33.57
53	B_u	1497	1450	12.40
54	B_u	1370	1328	5.71
55	B_u	1265	1226	4.31
56	B_u	1230	1193	4.04
57	B_u	1194	1157	6.71
58	B_u	1160	1124	19.93
59	B_u	1102	1068	8.79
60	B_u	1045	1013	17.45
61	B_u	1018	987	0.46
62	B_u	810	785	0.11
63	B_u	652	632	0.21
64	B_u	556	539	1.79
65	B_u	523	506	17.68
66	B_u	83	80	1.37

Unscaled Zero Point Vibrational Energy (zpe) 41321.0 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 40048.3 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 QCISD/3-21G

A	B	C
0.08976	0.00949	0.00859

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.024	0.647
N2	0.024	-0.647
C3	1.296	1.278
C4	-1.296	-1.278
C5	1.296	2.682
C6	-1.296	-2.682
C7	2.510	0.563
C8	-2.510	-0.563
C9	2.515	3.384
C10	-2.515	-3.384
C11	3.725	1.264
C12	-3.725	-1.264
C13	3.730	2.676
C14	-3.730	-2.676
H15	0.339	3.202
H16	-0.339	-3.202
H17	2.476	-0.524
H18	-2.476	0.524
H19	2.515	4.473
H20	-2.515	-4.473
H21	4.667	0.716
H22	-4.667	-0.716
H23	4.677	3.216
H24	-4.677	-3.216

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		1.2959	1.4628	2.3071	2.4250	3.5637	2.5360	2.7649	3.7327	4.7383	3.7993	4.1649	4.2675	4.9778	2.5799	3.8620	2.7609	2.4547	4.5917	5.6942	4.6915	4.8386	5.3570	6.0475
N2	1.2959		2.3071	1.4628	3.5637	2.4250	2.7649	2.5360	4.7383	3.7327	4.1649	3.7993	4.9778	4.2675	3.8620	2.5799	2.4547	2.7609	5.6942	4.5917	4.8386	4.6915	6.0475	5.3570
C3	1.4628	2.3071		3.6394	1.4040	4.7320	1.4092	4.2277	2.4333	6.0206	2.4289	5.6271	2.8075	6.3946	2.1488	4.7683	2.1535	3.8463	3.4202	6.8988	3.4174	6.2870	3.8973	7.4743
C4	2.3071	1.4628	3.6394		4.7320	1.4040	4.2277	1.4092	6.0206	2.4333	5.6271	2.4289	6.3946	2.8075	4.7683	2.1488	3.8463	2.1535	6.8988	3.4202	6.2870	3.4174	7.4743	3.8973
C5	2.4250	3.5637	1.4040	4.7320		5.9566	2.4421	5.0013	1.4067	7.1629	2.8122	6.3854	2.4346	7.3459	1.0891	6.1062	3.4156	4.3454	2.1670	8.1064	3.9020	6.8627	3.4230	8.3937
C6	3.5637	2.4250	4.7320	1.4040	5.9566		5.0013	2.4421	7.1629	1.4067	6.3854	2.8122	7.3459	2.4346	6.1062	1.0891	4.3454	3.4156	8.1064	2.1670	6.8627	3.9020	8.3937	3.4230
C7	2.5360	2.7649	1.4092	4.2277	2.4421	5.0013		5.1452	2.8207	6.3895	1.4023	6.4970	2.4398	7.0309	3.4173	4.7212	1.0871	4.9863	3.9102	7.1144	2.1619	7.2900	3.4254	8.1200
C8	2.7649	2.5360	4.2277	1.4092	5.0013	2.4421	5.1452		6.3895	2.8207	6.4970	1.4023	7.0309	2.4398	4.7212	3.4173	4.9863	1.0871	7.1144	3.9102	7.2900	2.1619	8.1200	3.4254
C9	3.7327	4.7383	2.4333	6.0206	1.4067	7.1629	2.8207	6.3895		8.4316	2.4404	7.7802	1.4067	8.7015	2.1834	7.1770	3.9074	5.7521	1.0895	9.3288	3.4271	8.2694	2.1685	9.7608
C10	4.7383	3.7327	6.0206	2.4333	7.1629	1.4067	6.3895	2.8207	8.4316		7.7802	2.4404	8.7015	1.4067	7.1770	2.1834	5.7521	3.9074	9.3288	1.0895	8.2694	3.4271	9.7608	2.1685
C11	3.7993	4.1649	2.4289	5.6271	2.8122	6.3854	1.4023	6.4970	2.4404	7.7802		7.8665	1.4115	8.4320	3.9009	6.0379	2.1807	6.2445	3.4293	8.4764	1.0898	8.6218	2.1718	9.5213
C12	4.1649	3.7993	5.6271	2.4289	6.3854	2.8122	6.4970	1.4023	7.7802	2.4404	7.8665		8.4320	1.4115	6.0379	3.9009	6.2445	2.1807	8.4764	3.4293	8.6218	1.0898	9.5213	2.1718
C13	4.2675	4.9778	2.8075	6.3946	2.4346	7.3459	2.4398	7.0309	1.4067	8.7015	1.4115	8.4320		9.1815	3.4320	7.1486	3.4364	6.5688	2.1697	9.4927	2.1716	9.0563	1.0898	10.2661
C14	4.9778	4.2675	6.3946	2.8075	7.3459	2.4346	7.0309	2.4398	8.7015	1.4067	8.4320	1.4115	9.1815		7.1486	3.4320	6.5688	3.4364	9.4927	2.1697	9.0563	2.1716	10.2661	1.0898
H15	2.5799	3.8620	2.1488	4.7683	1.0891	6.1062	3.4173	4.7212	2.1834	7.1770	3.9009	6.0379	3.4320	7.1486		6.4392	4.2947	3.8853	2.5203	8.1883	4.9907	6.3567	4.3379	8.1453
H16	3.8620	2.5799	4.7683	2.1488	6.1062	1.0891	4.7212	3.4173	7.1770	2.1834	6.0379	3.9009	7.1486	3.4320	6.4392		3.8853	4.2947	8.1883	2.5203	6.3567	4.9907	8.1453	4.3379
H17	2.7609	2.4547	2.1535	3.8463	3.4156	4.3454	1.0871	4.9863	3.9074	5.7521	2.1807	6.2445	3.4364	6.5688	4.2947	3.8853		5.0613	4.9969	6.3646	2.5173	7.1452	4.3393	7.6426
H18	2.4547	2.7609	3.8463	2.1535	4.3454	3.4156	4.9863	1.0871	5.7521	3.9074	6.2445	2.1807	6.5688	3.4364	3.8853	4.2947	5.0613		6.3646	4.9969	7.1452	2.5173	7.6426	4.3393
H19	4.5917	5.6942	3.4202	6.8988	2.1670	8.1064	3.9102	7.1144	1.0895	9.3288	3.4293	8.4764	2.1697	9.4927	2.5203	8.1883	4.9969	6.3646		10.2634	4.3293	8.8605	2.5006	10.5284
H20	5.6942	4.5917	6.8988	3.4202	8.1064	2.1670	7.1144	3.9102	9.3288	1.0895	8.4764	3.4293	9.4927	2.1697	8.1883	2.5203	6.3646	4.9969	10.2634		8.8605	4.3293	10.5284	2.5006
H21	4.6915	4.8386	3.4174	6.2870	3.9020	6.8627	2.1619	7.2900	3.4271	8.2694	1.0898	8.6218	2.1716	9.0563	4.9907	6.3567	2.5173	7.1452	4.3293	8.8605		9.4427	2.4998	10.1372
H22	4.8386	4.6915	6.2870	3.4174	6.8627	3.9020	7.2900	2.1619	8.2694	3.4271	8.6218	1.0898	9.0563	2.1716	6.3567	4.9907	7.1452	2.5173	8.8605	4.3293	9.4427		10.1372	2.4998
H23	5.3570	6.0475	3.8973	7.4743	3.4230	8.3937	3.4254	8.1200	2.1685	9.7608	2.1718	9.5213	1.0898	10.2661	4.3379	8.1453	4.3393	7.6426	2.5006	10.5284	2.4998	10.1372		11.3517
H24	6.0475	5.3570	7.4743	3.8973	8.3937	3.4230	8.1200	3.4254	9.7608	2.1685	9.5213	2.1718	10.2661	1.0898	8.1453	4.3379	7.6426	4.3393	10.5284	2.5006	10.1372	2.4998	11.3517

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.370	N1	C3	C5	115.521
N1	C3	C7	124.002	N2	N1	C3	113.370
N2	C4	C6	115.521	N2	C4	C8	124.002
C3	C5	C9	119.937	C3	C5	H15	118.524
C3	C7	C11	119.516	C3	C7	H17	118.667
C4	C6	C10	119.937	C4	C6	H16	118.524
C4	C8	C12	119.516	C4	C8	H18	118.667
C5	C3	C7	120.477	C5	C9	C13	119.849
C5	C9	H19	119.951	C6	C4	C8	120.477
C6	C10	C14	119.849	C6	C10	H20	119.951
C7	C11	C13	120.240	C7	C11	H21	119.816
C8	C12	C14	120.240	C8	C12	H22	119.816
C9	C5	H15	121.540	C9	C13	C11	119.980
C9	C13	H23	120.057	C10	C6	H16	121.540
C10	C14	C12	119.980	C10	C14	H24	120.057
C11	C7	H17	121.816	C11	C13	H23	119.963
C12	C8	H18	121.816	C12	C14	H24	119.963
C13	C9	H19	120.199	C13	C11	H21	119.943
C14	C10	H20	120.199	C14	C12	H22	119.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)