CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-571.229094
Energy at 298.15K
HF Energy	-569.258911
Nuclear repulsion energy	750.933301

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3259	3089	0.00
2	A_g	3247	3077	0.00
3	A_g	3237	3069	0.00
4	A_g	3228	3060	0.00
5	A_g	3218	3050	0.00
6	A_g	1643	1557	0.00
7	A_g	1634	1549	0.00
8	A_g	1518	1438	0.00
9	A_g	1499	1421	0.00
10	A_g	1455	1379	0.00
11	A_g	1430	1356	0.00
12	A_g	1342	1272	0.00
13	A_g	1214	1151	0.00
14	A_g	1192	1129	0.00
15	A_g	1174	1113	0.00
16	A_g	1103	1045	0.00
17	A_g	1045	991	0.00
18	A_g	1007	954	0.00
19	A_g	934	885	0.00
20	A_g	678	643	0.00
21	A_g	620	587	0.00
22	A_g	307	291	0.00
23	A_g	227	215	0.00
24	A_u	781	740	1.74
25	A_u	722	684	0.34
26	A_u	683	648	70.97
27	A_u	609	577	112.99
28	A_u	604	573	0.14
29	A_u	339	322	0.53
30	A_u	55	52	1.41
31	A_u	35i	34i	0.01
32	A_u	327i	310i	1.46
33	A_u	352i	334i	0.39
34	A_u	1911i	1812i	0.37
35	B_g	782	741	0.00
36	B_g	721	684	0.00
37	B_g	683	647	0.00
38	B_g	625	592	0.00
39	B_g	602	571	0.00
40	B_g	180	170	0.00
41	B_g	156i	148i	0.00
42	B_g	236i	224i	0.00
43	B_g	370i	351i	0.00
44	B_g	1867i	1770i	0.00
45	B_u	3259	3089	7.57
46	B_u	3246	3077	28.13
47	B_u	3237	3069	23.01
48	B_u	3228	3060	12.29
49	B_u	3218	3050	1.12
50	B_u	1643	1557	1.56
51	B_u	1631	1546	4.17
52	B_u	1522	1443	11.33
53	B_u	1489	1411	12.41
54	B_u	1449	1374	5.99
55	B_u	1339	1269	2.25
56	B_u	1259	1193	18.09
57	B_u	1192	1130	0.12
58	B_u	1185	1123	25.54
59	B_u	1107	1049	11.48
60	B_u	1046	991	14.16
61	B_u	1005	953	5.97
62	B_u	833	790	0.48
63	B_u	627	594	0.57
64	B_u	544	516	2.26
65	B_u	531	504	17.85
66	B_u	87	83	1.84

Unscaled Zero Point Vibrational Energy (zpe) 36507.2 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34605.1 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 MP2/TZVP

A	B	C
0.09138	0.00980	0.00885

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

Geometric Data calculated at MP2/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.011	0.633
N2	0.011	-0.633
C3	1.279	1.231
C4	-1.279	-1.231
C5	1.281	2.628
C6	-1.281	-2.628
C7	2.486	0.522
C8	-2.486	-0.522
C9	2.486	3.322
C10	-2.486	-3.322
C11	3.685	1.224
C12	-3.685	-1.224
C13	3.690	2.621
C14	-3.690	-2.621
H15	0.328	3.144
H16	-0.328	-3.144
H17	2.466	-0.559
H18	-2.466	0.559
H19	2.488	4.405
H20	-2.488	-4.405
H21	4.623	0.682
H22	-4.623	-0.682
H23	4.631	3.158
H24	-4.631	-3.158

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		1.2661	1.4222	2.2550	2.3762	3.4992	2.4995	2.7316	3.6697	4.6659	3.7422	4.1163	4.2009	4.9117	2.5339	3.7904	2.7486	2.4562	4.5246	5.6142	4.6338	4.7958	5.2837	5.9761
N2	1.2661		2.2550	1.4222	3.4992	2.3762	2.7316	2.4995	4.6659	3.6697	4.1163	3.7422	4.9117	4.2009	3.7904	2.5339	2.4562	2.7486	5.6142	4.5246	4.7958	4.6338	5.9761	5.2837
C3	1.4222	2.2550		3.5513	1.3965	4.6309	1.3999	4.1537	2.4141	5.9088	2.4051	5.5379	2.7824	6.2877	2.1362	4.6614	2.1480	3.8050	3.3961	6.7795	3.3881	6.2046	3.8655	7.3617
C4	2.2550	1.4222	3.5513		4.6309	1.3965	4.1537	1.3999	5.9088	2.4141	5.5379	2.4051	6.2877	2.7824	4.6614	2.1362	3.8050	2.1480	6.7795	3.3961	6.2046	3.3881	7.3617	3.8655
C5	2.3762	3.4992	1.3965	4.6309		5.8463	2.4268	4.9099	1.3914	7.0420	2.7841	6.2837	2.4094	7.2288	1.0831	5.9918	3.4004	4.2794	2.1487	7.9789	3.8674	6.7678	3.3918	8.2714
C6	3.4992	2.3762	4.6309	1.3965	5.8463		4.9099	2.4268	7.0420	1.3914	6.2837	2.7841	7.2288	2.4094	5.9918	1.0831	4.2794	3.4004	7.9789	2.1487	6.7678	3.8674	8.2714	3.3918
C7	2.4995	2.7316	1.3999	4.1537	2.4268	4.9099		5.0808	2.8005	6.2849	1.3888	6.4129	2.4199	6.9298	3.3960	4.6217	1.0813	4.9522	3.8834	7.0011	2.1425	7.2102	3.3983	8.0118
C8	2.7316	2.4995	4.1537	1.3999	4.9099	2.4268	5.0808		6.2849	2.8005	6.4129	1.3888	6.9298	2.4199	4.6217	3.3960	4.9522	1.0813	7.0011	3.8834	7.2102	2.1425	8.0118	3.3983
C9	3.6697	4.6659	2.4141	5.9088	1.3914	7.0420	2.8005	6.2849		8.2989	2.4166	7.6644	1.3931	8.5712	2.1652	7.0522	3.8816	5.6705	1.0830	9.1898	3.3964	8.1591	2.1507	9.6250
C10	4.6659	3.6697	5.9088	2.4141	7.0420	1.3914	6.2849	2.8005	8.2989		7.6644	2.4166	8.5712	1.3931	7.0522	2.1652	5.6705	3.8816	9.1898	1.0830	8.1591	3.3964	9.6250	2.1507
C11	3.7422	4.1163	2.4051	5.5379	2.7841	6.2837	1.3888	6.4129	2.4166	7.6644		7.7649	1.3974	8.3166	3.8668	5.9313	2.1598	6.1861	3.3991	8.3536	1.0833	8.5231	2.1533	9.3990
C12	4.1163	3.7422	5.5379	2.4051	6.2837	2.7841	6.4129	1.3888	7.6644	2.4166	7.7649		8.3166	1.3974	5.9313	3.8668	6.1861	2.1598	8.3536	3.3991	8.5231	1.0833	9.3990	2.1533
C13	4.2009	4.9117	2.7824	6.2877	2.4094	7.2288	2.4199	6.9298	1.3931	8.5712	1.3974	8.3166		9.0522	3.4020	7.0273	3.4079	6.4918	2.1513	9.3559	2.1517	8.9449	1.0831	10.1306
C14	4.9117	4.2009	6.2877	2.7824	7.2288	2.4094	6.9298	2.4199	8.5712	1.3931	8.3166	1.3974	9.0522		7.0273	3.4020	6.4918	3.4079	9.3559	2.1513	8.9449	2.1517	10.1306	1.0831
H15	2.5339	3.7904	2.1362	4.6614	1.0831	5.9918	3.3960	4.6217	2.1652	7.0522	3.8668	5.9313	3.4020	7.0273		6.3223	4.2760	3.8063	2.5007	8.0574	4.9501	6.2572	4.3022	8.0192
H16	3.7904	2.5339	4.6614	2.1362	5.9918	1.0831	4.6217	3.3960	7.0522	2.1652	5.9313	3.8668	7.0273	3.4020	6.3223		3.8063	4.2760	8.0574	2.5007	6.2572	4.9501	8.0192	4.3022
H17	2.7486	2.4562	2.1480	3.8050	3.4004	4.2794	1.0813	4.9522	3.8816	5.6705	2.1598	6.1861	3.4079	6.4918	4.2760	3.8063		5.0569	4.9646	6.2712	2.4887	7.0896	4.3018	7.5572
H18	2.4562	2.7486	3.8050	2.1480	4.2794	3.4004	4.9522	1.0813	5.6705	3.8816	6.1861	2.1598	6.4918	3.4079	3.8063	4.2760	5.0569		6.2712	4.9646	7.0896	2.4887	7.5572	4.3018
H19	4.5246	5.6142	3.3961	6.7795	2.1487	7.9789	3.8834	7.0011	1.0830	9.1898	3.3991	8.3536	2.1513	9.3559	2.5007	8.0574	4.9646	6.2712		10.1182	4.2918	8.7430	2.4792	10.3862
H20	5.6142	4.5246	6.7795	3.3961	7.9789	2.1487	7.0011	3.8834	9.1898	1.0830	8.3536	3.3991	9.3559	2.1513	8.0574	2.5007	6.2712	4.9646	10.1182		8.7430	4.2918	10.3862	2.4792
H21	4.6338	4.7958	3.3881	6.2046	3.8674	6.7678	2.1425	7.2102	3.3964	8.1591	1.0833	8.5231	2.1517	8.9449	4.9501	6.2572	2.4887	7.0896	4.2918	8.7430		9.3456	2.4760	10.0185
H22	4.7958	4.6338	6.2046	3.3881	6.7678	3.8674	7.2102	2.1425	8.1591	3.3964	8.5231	1.0833	8.9449	2.1517	6.2572	4.9501	7.0896	2.4887	8.7430	4.2918	9.3456		10.0185	2.4760
H23	5.2837	5.9761	3.8655	7.3617	3.3918	8.2714	3.3983	8.0118	2.1507	9.6250	2.1533	9.3990	1.0831	10.1306	4.3022	8.0192	4.3018	7.5572	2.4792	10.3862	2.4760	10.0185		11.2098
H24	5.9761	5.2837	7.3617	3.8655	8.2714	3.3918	8.0118	3.3983	9.6250	2.1507	9.3990	2.1533	10.1306	1.0831	8.0192	4.3022	7.5572	4.3018	10.3862	2.4792	10.0185	2.4760	11.2098

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.907	N1	C3	C5	114.923
N1	C3	C7	124.667	N2	N1	C3	113.907
N2	C4	C6	114.923	N2	C4	C8	124.667
C3	C5	C9	119.985	C3	C5	H15	118.425
C3	C7	C11	119.185	C3	C7	H17	119.371
C4	C6	C10	119.985	C4	C6	H16	118.425
C4	C8	C12	119.185	C4	C8	H18	119.371
C5	C3	C7	120.411	C5	C9	C13	119.840
C5	C9	H19	120.030	C6	C4	C8	120.411
C6	C10	C14	119.840	C6	C10	H20	120.030
C7	C11	C13	120.581	C7	C11	H21	119.641
C8	C12	C14	120.581	C8	C12	H22	119.641
C9	C5	H15	121.590	C9	C13	C11	119.999
C9	C13	H23	120.058	C10	C6	H16	121.590
C10	C14	C12	119.999	C10	C14	H24	120.058
C11	C7	H17	121.444	C11	C13	H23	119.943
C12	C8	H18	121.444	C12	C14	H24	119.943
C13	C9	H19	120.130	C13	C11	H21	119.778
C14	C10	H20	120.130	C14	C12	H22	119.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)