CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-571.079624
Energy at 298.15K	-571.090505
HF Energy	-569.111846
Nuclear repulsion energy	750.564640

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=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3297	3081	0.00
2	A_g	3285	3070	0.00
3	A_g	3276	3061	0.00
4	A_g	3267	3053	0.00
5	A_g	3257	3043	0.00
6	A_g	1674	1564	0.00
7	A_g	1664	1555	0.00
8	A_g	1542	1440	0.00
9	A_g	1523	1423	0.00
10	A_g	1487	1389	0.00
11	A_g	1444	1349	0.00
12	A_g	1360	1270	0.00
13	A_g	1233	1152	0.00
14	A_g	1208	1129	0.00
15	A_g	1194	1116	0.00
16	A_g	1117	1044	0.00
17	A_g	1060	990	0.00
18	A_g	1025	958	0.00
19	A_g	942	880	0.00
20	A_g	683	638	0.00
21	A_g	626	585	0.00
22	A_g	308	288	0.00
23	A_g	228	213	0.00
24	A_u	933	872	0.01
25	A_u	922	861	0.43
26	A_u	900	841	3.32
27	A_u	851	795	0.01
28	A_u	753	703	132.11
29	A_u	581	543	10.68
30	A_u	484	452	1.50
31	A_u	397	371	0.02
32	A_u	299	279	0.62
33	A_u	62	58	1.19
34	A_u	13	12	0.03
35	B_g	933	872	0.00
36	B_g	920	860	0.00
37	B_g	900	841	0.00
38	B_g	851	796	0.00
39	B_g	748	699	0.00
40	B_g	506	473	0.00
41	B_g	460	430	0.00
42	B_g	398	372	0.00
43	B_g	237	221	0.00
44	B_g	61	57	0.00
45	B_u	3298	3081	6.81
46	B_u	3285	3070	31.71
47	B_u	3276	3061	30.35
48	B_u	3267	3053	15.49
49	B_u	3257	3043	1.38
50	B_u	1675	1565	2.02
51	B_u	1662	1553	4.81
52	B_u	1548	1447	10.63
53	B_u	1513	1414	14.76
54	B_u	1481	1384	5.02
55	B_u	1355	1266	2.63
56	B_u	1283	1199	24.66
57	B_u	1208	1129	0.28
58	B_u	1201	1122	29.15
59	B_u	1121	1048	10.10
60	B_u	1061	991	11.88
61	B_u	1024	957	6.97
62	B_u	845	790	0.46
63	B_u	633	591	0.53
64	B_u	547	511	4.66
65	B_u	533	498	16.32
66	B_u	87	81	1.74

Unscaled Zero Point Vibrational Energy (zpe) 42033.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 39276.2 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 MP2=FULL/6-31G**

A	B	C
0.09112	0.00980	0.00885

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.014	0.639
N2	0.014	-0.639
C3	1.276	1.234
C4	-1.276	-1.234
C5	1.277	2.632
C6	-1.277	-2.632
C7	2.484	0.522
C8	-2.484	-0.522
C9	2.484	3.326
C10	-2.484	-3.326
C11	3.683	1.224
C12	-3.683	-1.224
C13	3.688	2.623
C14	-3.688	-2.623
H15	0.324	3.144
H16	-0.324	-3.144
H17	2.458	-0.558
H18	-2.458	0.558
H19	2.486	4.408
H20	-2.486	-4.408
H21	4.620	0.684
H22	-4.620	-0.684
H23	4.628	3.159
H24	-4.628	-3.159

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		1.2781	1.4199	2.2579	2.3741	3.5058	2.5003	2.7290	3.6686	4.6713	3.7426	4.1148	4.2001	4.9132	2.5278	3.7956	2.7459	2.4451	4.5225	5.6195	4.6341	4.7924	5.2815	5.9758
N2	1.2781		2.2579	1.4199	3.5058	2.3741	2.7290	2.5003	4.6713	3.6686	4.1148	3.7426	4.9132	4.2001	3.7956	2.5278	2.4451	2.7459	5.6195	4.5225	4.7924	4.6341	5.9758	5.2815
C3	1.4199	2.2579		3.5489	1.3980	4.6318	1.4021	4.1489	2.4162	5.9095	2.4072	5.5340	2.7840	6.2857	2.1341	4.6607	2.1461	3.7938	3.3970	6.7803	3.3894	6.1996	3.8657	7.3581
C4	2.2579	1.4199	3.5489		4.6318	1.3980	4.1489	1.4021	5.9095	2.4162	5.5340	2.4072	6.2857	2.7840	4.6607	2.1341	3.7938	2.1461	6.7803	3.3970	6.1996	3.3894	7.3581	3.8657
C5	2.3741	3.5058	1.3980	4.6318		5.8498	2.4304	4.9077	1.3925	7.0451	2.7874	6.2819	2.4113	7.2291	1.0815	5.9933	3.4008	4.2716	2.1487	7.9818	3.8692	6.7650	3.3922	8.2698
C6	3.5058	2.3741	4.6318	1.3980	5.8498		4.9077	2.4304	7.0451	1.3925	6.2819	2.7874	7.2291	2.4113	5.9933	1.0815	4.2716	3.4008	7.9818	2.1487	6.7650	3.8692	8.2698	3.3922
C7	2.5003	2.7290	1.4021	4.1489	2.4304	4.9077		5.0759	2.8041	6.2835	1.3895	6.4088	2.4217	6.9268	3.3967	4.6178	1.0800	4.9414	3.8856	7.0000	2.1425	7.2054	3.3984	8.0075
C8	2.7290	2.5003	4.1489	1.4021	4.9077	2.4304	5.0759		6.2835	2.8041	6.4088	1.3895	6.9268	2.4217	4.6178	3.3967	4.9414	1.0800	7.0000	3.8856	7.2054	2.1425	8.0075	3.3984
C9	3.6686	4.6713	2.4162	5.9095	1.3925	7.0451	2.8041	6.2835		8.3021	2.4199	7.6635	1.3945	8.5721	2.1670	7.0531	3.8838	5.6639	1.0815	9.1929	3.3978	8.1574	2.1506	9.6242
C10	4.6713	3.6686	5.9095	2.4162	7.0451	1.3925	6.2835	2.8041	8.3021		7.6635	2.4199	8.5721	1.3945	7.0531	2.1670	5.6639	3.8838	9.1929	1.0815	8.1574	3.3978	9.6242	2.1506
C11	3.7426	4.1148	2.4072	5.5340	2.7874	6.2819	1.3895	6.4088	2.4199	7.6635		7.7617	1.3989	8.3143	3.8684	5.9276	2.1624	6.1764	3.4009	8.3529	1.0819	8.5192	2.1531	9.3954
C12	4.1148	3.7426	5.5340	2.4072	6.2819	2.7874	6.4088	1.3895	7.6635	2.4199	7.7617		8.3143	1.3989	5.9276	3.8684	6.1764	2.1624	8.3529	3.4009	8.5192	1.0819	9.3954	2.1531
C13	4.2001	4.9132	2.7840	6.2857	2.4113	7.2291	2.4217	6.9268	1.3945	8.5721	1.3989	8.3143		9.0513	3.4038	7.0255	3.4104	6.4834	2.1515	9.3568	2.1514	8.9420	1.0817	10.1282
C14	4.9132	4.2001	6.2857	2.7840	7.2291	2.4113	6.9268	2.4217	8.5721	1.3945	8.3143	1.3989	9.0513		7.0255	3.4038	6.4834	3.4104	9.3568	2.1515	8.9420	2.1514	10.1282	1.0817
H15	2.5278	3.7956	2.1341	4.6607	1.0815	5.9933	3.3967	4.6178	2.1670	7.0531	3.8684	5.9276	3.4038	7.0255		6.3213	4.2723	3.7984	2.5040	8.0576	4.9502	6.2530	4.3034	8.0154
H16	3.7956	2.5278	4.6607	2.1341	5.9933	1.0815	4.6178	3.3967	7.0531	2.1670	5.9276	3.8684	7.0255	3.4038	6.3213		3.7984	4.2723	8.0576	2.5040	6.2530	4.9502	8.0154	4.3034
H17	2.7459	2.4451	2.1461	3.7938	3.4008	4.2716	1.0800	4.9414	3.8838	5.6639	2.1624	6.1764	3.4104	6.4834	4.2723	3.7984		5.0401	4.9653	6.2660	2.4936	7.0788	4.3036	7.5477
H18	2.4451	2.7459	3.7938	2.1461	4.2716	3.4008	4.9414	1.0800	5.6639	3.8838	6.1764	2.1624	6.4834	3.4104	3.7984	4.2723	5.0401		6.2660	4.9653	7.0788	2.4936	7.5477	4.3036
H19	4.5225	5.6195	3.3970	6.7803	2.1487	7.9818	3.8856	7.0000	1.0815	9.1929	3.4009	8.3529	2.1515	9.3568	2.5040	8.0576	4.9653	6.2660		10.1208	4.2917	8.7420	2.4790	10.3854
H20	5.6195	4.5225	6.7803	3.3970	7.9818	2.1487	7.0000	3.8856	9.1929	1.0815	8.3529	3.4009	9.3568	2.1515	8.0576	2.5040	6.2660	4.9653	10.1208		8.7420	4.2917	10.3854	2.4790
H21	4.6341	4.7924	3.3894	6.1996	3.8692	6.7650	2.1425	7.2054	3.3978	8.1574	1.0819	8.5192	2.1514	8.9420	4.9502	6.2530	2.4936	7.0788	4.2917	8.7420		9.3408	2.4748	10.0144
H22	4.7924	4.6341	6.1996	3.3894	6.7650	3.8692	7.2054	2.1425	8.1574	3.3978	8.5192	1.0819	8.9420	2.1514	6.2530	4.9502	7.0788	2.4936	8.7420	4.2917	9.3408		10.0144	2.4748
H23	5.2815	5.9758	3.8657	7.3581	3.3922	8.2698	3.3984	8.0075	2.1506	9.6242	2.1531	9.3954	1.0817	10.1282	4.3034	8.0154	4.3036	7.5477	2.4790	10.3854	2.4748	10.0144		11.2060
H24	5.9758	5.2815	7.3581	3.8657	8.2698	3.3922	8.0075	3.3984	9.6242	2.1506	9.3954	2.1531	10.1282	1.0817	8.0154	4.3034	7.5477	4.3036	10.3854	2.4790	10.0144	2.4748	11.2060

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.516	N1	C3	C5	114.809
N1	C3	C7	124.743	N2	N1	C3	113.516
N2	C4	C6	114.809	N2	C4	C8	124.743
C3	C5	C9	119.968	C3	C5	H15	118.232
C3	C7	C11	119.149	C3	C7	H17	119.113
C4	C6	C10	119.968	C4	C6	H16	118.232
C4	C8	C12	119.149	C4	C8	H18	119.113
C5	C3	C7	120.448	C5	C9	C13	119.806
C5	C9	H19	120.052	C6	C4	C8	120.448
C6	C10	C14	119.806	C6	C10	H20	120.052
C7	C11	C13	120.570	C7	C11	H21	119.693
C8	C12	C14	120.570	C8	C12	H22	119.693
C9	C5	H15	121.800	C9	C13	C11	120.058
C9	C13	H23	120.037	C10	C6	H16	121.800
C10	C14	C12	120.058	C10	C14	H24	120.037
C11	C7	H17	121.737	C11	C13	H23	119.906
C12	C8	H18	121.737	C12	C14	H24	119.906
C13	C9	H19	120.142	C13	C11	H21	119.737
C14	C10	H20	120.142	C14	C12	H22	119.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)