CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-570.138781
Energy at 298.15K	-570.149478
HF Energy	-568.903335
Nuclear repulsion energy	733.064286

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3215	3104	0.00
2	A_g	3207	3096	0.00
3	A_g	3194	3083	0.00
4	A_g	3179	3069	0.00
5	A_g	3166	3056	0.00
6	A_g	1600	1544	0.00
7	A_g	1589	1533	0.00
8	A_g	1491	1440	0.00
9	A_g	1468	1417	0.00
10	A_g	1378	1330	0.00
11	A_g	1353	1306	0.00
12	A_g	1268	1224	0.00
13	A_g	1205	1163	0.00
14	A_g	1198	1156	0.00
15	A_g	1145	1105	0.00
16	A_g	1085	1047	0.00
17	A_g	1028	992	0.00
18	A_g	995	960	0.00
19	A_g	886	855	0.00
20	A_g	669	646	0.00
21	A_g	620	599	0.00
22	A_g	292	282	0.00
23	A_g	213	206	0.00
24	A_u	885	854	4.39
25	A_u	879	848	0.09
26	A_u	858	828	14.08
27	A_u	803	775	0.43
28	A_u	737	711	156.10
29	A_u	642	620	68.46
30	A_u	526	508	23.68
31	A_u	396	382	0.09
32	A_u	290	279	0.84
33	A_u	60	58	1.85
34	A_u	15	15	0.07
35	B_g	884	853	0.00
36	B_g	879	849	0.00
37	B_g	856	826	0.00
38	B_g	804	776	0.00
39	B_g	725	700	0.00
40	B_g	633	611	0.00
41	B_g	455	439	0.00
42	B_g	398	384	0.00
43	B_g	226	218	0.00
44	B_g	77	75	0.00
45	B_u	3215	3104	41.09
46	B_u	3207	3096	49.77
47	B_u	3193	3083	47.84
48	B_u	3179	3069	17.76
49	B_u	3166	3056	0.62
50	B_u	1601	1546	1.24
51	B_u	1588	1532	4.40
52	B_u	1497	1445	18.15
53	B_u	1463	1412	12.75
54	B_u	1375	1327	6.38
55	B_u	1344	1297	2.84
56	B_u	1229	1187	4.97
57	B_u	1198	1157	0.03
58	B_u	1186	1145	40.11
59	B_u	1089	1051	13.55
60	B_u	1027	991	25.81
61	B_u	998	963	0.28
62	B_u	804	776	0.46
63	B_u	626	604	0.19
64	B_u	537	518	4.15
65	B_u	513	495	13.08
66	B_u	81	78	1.86

Unscaled Zero Point Vibrational Energy (zpe) 40791.9 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 39376.4 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/SDD

A	B	C
0.08736	0.00930	0.00841

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

Geometric Data calculated at MP2/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.009	0.664
N2	0.009	-0.664
C3	1.320	1.270
C4	-1.320	-1.270
C5	1.320	2.696
C6	-1.320	-2.696
C7	2.551	0.540
C8	-2.551	-0.540
C9	2.555	3.403
C10	-2.555	-3.403
C11	3.778	1.256
C12	-3.778	-1.256
C13	3.786	2.685
C14	-3.786	-2.685
H15	0.360	3.220
H16	-0.360	-3.220
H17	2.530	-0.553
H18	-2.530	0.553
H19	2.558	4.497
H20	-2.558	-4.497
H21	4.725	0.708
H22	-4.725	-0.708
H23	4.737	3.227
H24	-4.737	-3.227

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		1.3289	1.4606	2.3372	2.4276	3.6071	2.5631	2.8133	3.7515	4.7987	3.8326	4.2300	4.2993	5.0484	2.5826	3.9007	2.8158	2.5241	4.6131	5.7570	4.7341	4.9118	5.3935	6.1235
N2	1.3289		2.3372	1.4606	3.6071	2.4276	2.8133	2.5631	4.7987	3.7515	4.2300	3.8326	5.0484	4.2993	3.9007	2.5826	2.5241	2.8158	5.7570	4.6131	4.9118	4.7341	6.1235	5.3935
C3	1.4606	2.3372		3.6642	1.4257	4.7647	1.4314	4.2738	2.4645	6.0711	2.4576	5.6896	2.8428	6.4590	2.1737	4.7948	2.1879	3.9170	3.4564	6.9503	3.4510	6.3606	3.9374	7.5442
C4	2.3372	1.4606	3.6642		4.7647	1.4257	4.2738	1.4314	6.0711	2.4645	5.6896	2.4576	6.4590	2.8428	4.7948	2.1737	3.9170	2.1879	6.9503	3.4564	6.3606	3.4510	7.5442	3.9374
C5	2.4276	3.6071	1.4257	4.7647		6.0036	2.4827	5.0457	1.4229	7.2260	2.8484	6.4504	2.4658	7.4182	1.0940	6.1504	3.4665	4.4070	2.1858	8.1722	3.9429	6.9375	3.4579	8.4716
C6	3.6071	2.4276	4.7647	1.4257	6.0036		5.0457	2.4827	7.2260	1.4229	6.4504	2.8484	7.4182	2.4658	6.1504	1.0940	4.4070	3.4665	8.1722	2.1858	6.9375	3.9429	8.4716	3.4579
C7	2.5631	2.8133	1.4314	4.2738	2.4827	5.0457		5.2156	2.8632	6.4515	1.4202	6.5790	2.4752	7.1107	3.4621	4.7558	1.0926	5.0818	3.9574	7.1750	2.1802	7.3825	3.4636	8.2042
C8	2.8133	2.5631	4.2738	1.4314	5.0457	2.4827	5.2156		6.4515	2.8632	6.5790	1.4202	7.1107	2.4752	4.7558	3.4621	5.0818	1.0926	7.1750	3.9574	7.3825	2.1802	8.2042	3.4636
C9	3.7515	4.7987	2.4645	6.0711	1.4229	7.2260	2.8632	6.4515		8.5110	2.4711	7.8620	1.4251	8.7906	2.2023	7.2367	3.9557	5.8299	1.0942	9.4107	3.4606	8.3604	2.1894	9.8554
C10	4.7987	3.7515	6.0711	2.4645	7.2260	1.4229	6.4515	2.8632	8.5110		7.8620	2.4711	8.7906	1.4251	7.2367	2.2023	5.8299	3.9557	9.4107	1.0942	8.3604	3.4606	9.8554	2.1894
C11	3.8326	4.2300	2.4576	5.6896	2.8484	6.4504	1.4202	6.5790	2.4711	7.8620		7.9623	1.4293	8.5290	3.9420	6.0960	2.1969	6.3474	3.4633	8.5583	1.0945	8.7267	2.1918	9.6228
C12	4.2300	3.8326	5.6896	2.4576	6.4504	2.8484	6.5790	1.4202	7.8620	2.4711	7.9623		8.5290	1.4293	6.0960	3.9420	6.3474	2.1969	8.5583	3.4633	8.7267	1.0945	9.6228	2.1918
C13	4.2993	5.0484	2.8428	6.4590	2.4658	7.4182	2.4752	7.1107	1.4251	8.7906	1.4293	8.5290		9.2830	3.4673	7.2158	3.4725	6.6667	2.1889	9.5831	2.1892	9.1623	1.0945	10.3727
C14	5.0484	4.2993	6.4590	2.8428	7.4182	2.4658	7.1107	2.4752	8.7906	1.4251	8.5290	1.4293	9.2830		7.2158	3.4673	6.6667	3.4725	9.5831	2.1889	9.1623	2.1892	10.3727	1.0945
H15	2.5826	3.9007	2.1737	4.7948	1.0940	6.1504	3.4621	4.7558	2.2023	7.2367	3.9420	6.0960	3.4673	7.2158		6.4811	4.3526	3.9337	2.5420	8.2511	5.0365	6.4257	4.3770	8.2188
H16	3.9007	2.5826	4.7948	2.1737	6.1504	1.0940	4.7558	3.4621	7.2367	2.2023	6.0960	3.9420	7.2158	3.4673	6.4811		3.9337	4.3526	8.2511	2.5420	6.4257	5.0365	8.2188	4.3770
H17	2.8158	2.5241	2.1879	3.9170	3.4665	4.4070	1.0926	5.0818	3.9557	5.8299	2.1969	6.3474	3.4725	6.6667	4.3526	3.9337		5.1801	5.0499	6.4387	2.5306	7.2572	4.3762	7.7440
H18	2.5241	2.8158	3.9170	2.1879	4.4070	3.4665	5.0818	1.0926	5.8299	3.9557	6.3474	2.1969	6.6667	3.4725	3.9337	4.3526	5.1801		6.4387	5.0499	7.2572	2.5306	7.7440	4.3762
H19	4.6131	5.7570	3.4564	6.9503	2.1858	8.1722	3.9574	7.1750	1.0942	9.4107	3.4633	8.5583	2.1889	9.5831	2.5420	8.2511	5.0499	6.4387		10.3480	4.3655	8.9519	2.5224	10.6246
H20	5.7570	4.6131	6.9503	3.4564	8.1722	2.1858	7.1750	3.9574	9.4107	1.0942	8.5583	3.4633	9.5831	2.1889	8.2511	2.5420	6.4387	5.0499	10.3480		8.9519	4.3655	10.6246	2.5224
H21	4.7341	4.9118	3.4510	6.3606	3.9429	6.9375	2.1802	7.3825	3.4606	8.3604	1.0945	8.7267	2.1892	9.1623	5.0365	6.4257	2.5306	7.2572	4.3655	8.9519		9.5555	2.5191	10.2476
H22	4.9118	4.7341	6.3606	3.4510	6.9375	3.9429	7.3825	2.1802	8.3604	3.4606	8.7267	1.0945	9.1623	2.1892	6.4257	5.0365	7.2572	2.5306	8.9519	4.3655	9.5555		10.2476	2.5191
H23	5.3935	6.1235	3.9374	7.5442	3.4579	8.4716	3.4636	8.2042	2.1894	9.8554	2.1918	9.6228	1.0945	10.3727	4.3770	8.2188	4.3762	7.7440	2.5224	10.6246	2.5191	10.2476		11.4634
H24	6.1235	5.3935	7.5442	3.9374	8.4716	3.4579	8.2042	3.4636	9.8554	2.1894	9.6228	2.1918	10.3727	1.0945	8.2188	4.3770	7.7440	4.3762	10.6246	2.5224	10.2476	2.5191	11.4634

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.747	N1	C3	C5	114.506
N1	C3	C7	124.815	N2	N1	C3	113.747
N2	C4	C6	114.506	N2	C4	C8	124.815
C3	C5	C9	119.804	C3	C5	H15	118.653
C3	C7	C11	119.048	C3	C7	H17	119.586
C4	C6	C10	119.804	C4	C6	H16	118.653
C4	C8	C12	119.048	C4	C8	H18	119.586
C5	C3	C7	120.679	C5	C9	C13	119.942
C5	C9	H19	119.976	C6	C4	C8	120.679
C6	C10	C14	119.942	C6	C10	H20	119.976
C7	C11	C13	120.600	C7	C11	H21	119.661
C8	C12	C14	120.600	C8	C12	H22	119.661
C9	C5	H15	121.543	C9	C13	C11	119.927
C9	C13	H23	120.097	C10	C6	H16	121.543
C10	C14	C12	119.927	C10	C14	H24	120.097
C11	C7	H17	121.367	C11	C13	H23	119.977
C12	C8	H18	121.367	C12	C14	H24	119.977
C13	C9	H19	120.081	C13	C11	H21	119.739
C14	C10	H20	120.081	C14	C12	H22	119.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)