CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-571.120142
Energy at 298.15K
HF Energy	-569.194184
Nuclear repulsion energy	748.785245

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3247	3085	0.00
2	A_g	3232	3071	0.00
3	A_g	3223	3063	0.00
4	A_g	3214	3054	0.00
5	A_g	3203	3044	0.00
6	A_g	1645	1564	0.00
7	A_g	1636	1555	0.00
8	A_g	1518	1442	0.00
9	A_g	1499	1424	0.00
10	A_g	1470	1397	0.00
11	A_g	1434	1363	0.00
12	A_g	1341	1274	0.00
13	A_g	1219	1159	0.00
14	A_g	1192	1132	0.00
15	A_g	1183	1124	0.00
16	A_g	1101	1047	0.00
17	A_g	1046	994	0.00
18	A_g	1012	962	0.00
19	A_g	935	889	0.00
20	A_g	677	643	0.00
21	A_g	619	588	0.00
22	A_g	306	291	0.00
23	A_g	228	216	0.00
24	A_u	897	852	0.71
25	A_u	875	831	7.20
26	A_u	868	824	0.16
27	A_u	826	785	0.01
28	A_u	743	706	163.29
29	A_u	579	550	34.71
30	A_u	438	416	0.56
31	A_u	393	373	0.03
32	A_u	294	280	0.44
33	A_u	61	58	1.53
34	A_u	3i	3i	0.03
35	B_g	900	855	0.00
36	B_g	874	831	0.00
37	B_g	865	822	0.00
38	B_g	827	786	0.00
39	B_g	737	700	0.00
40	B_g	500	475	0.00
41	B_g	432	410	0.00
42	B_g	394	375	0.00
43	B_g	233	221	0.00
44	B_g	53	51	0.00
45	B_u	3247	3085	5.02
46	B_u	3232	3071	30.88
47	B_u	3223	3063	33.57
48	B_u	3214	3054	16.66
49	B_u	3203	3044	1.13
50	B_u	1646	1565	1.88
51	B_u	1633	1552	5.42
52	B_u	1523	1448	16.61
53	B_u	1488	1414	20.10
54	B_u	1464	1391	3.59
55	B_u	1338	1271	2.58
56	B_u	1269	1206	24.59
57	B_u	1192	1133	0.18
58	B_u	1187	1128	26.70
59	B_u	1107	1052	14.17
60	B_u	1045	993	17.15
61	B_u	1010	960	7.25
62	B_u	836	795	0.24
63	B_u	626	594	0.52
64	B_u	543	516	3.17
65	B_u	531	504	17.87
66	B_u	89	84	1.80

Unscaled Zero Point Vibrational Energy (zpe) 41303.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 39250.2 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 MP2/6-311G*

A	B	C
0.09068	0.00976	0.00881

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.014	0.627
N2	0.014	-0.627
C3	1.273	1.240
C4	-1.273	-1.240
C5	1.273	2.640
C6	-1.273	-2.640
C7	2.484	0.528
C8	-2.484	-0.528
C9	2.484	3.339
C10	-2.484	-3.339
C11	3.690	1.231
C12	-3.690	-1.231
C13	3.694	2.635
C14	-3.694	-2.635
H15	0.317	3.159
H16	-0.317	-3.159
H17	2.463	-0.557
H18	-2.463	0.557
H19	2.483	4.426
H20	-2.483	-4.426
H21	4.631	0.686
H22	-4.631	-0.686
H23	4.639	3.175
H24	-4.639	-3.175

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		1.2538	1.4252	2.2509	2.3895	3.5009	2.5006	2.7269	3.6879	4.6724	3.7527	4.1183	4.2176	4.9179	2.5537	3.7977	2.7452	2.4494	4.5463	5.6236	4.6451	4.7995	5.3047	5.9863
N2	1.2538		2.2509	1.4252	3.5009	2.3895	2.7269	2.5006	4.6724	3.6879	4.1183	3.7527	4.9179	4.2176	3.7977	2.5537	2.4494	2.7452	5.6236	4.5463	4.7995	4.6451	5.9863	5.3047
C3	1.4252	2.2509		3.5530	1.4006	4.6401	1.4054	4.1521	2.4243	5.9229	2.4171	5.5432	2.7953	6.2997	2.1438	4.6770	2.1552	3.7970	3.4086	6.7972	3.4033	6.2093	3.8826	7.3775
C4	2.2509	1.4252	3.5530		4.6401	1.4006	4.1521	1.4054	5.9229	2.4243	5.5432	2.4171	6.2997	2.7953	4.6770	2.1438	3.7970	2.1552	6.7972	3.4086	6.2093	3.4033	7.3775	3.8826
C5	2.3895	3.5009	1.4006	4.6401		5.8618	2.4352	4.9146	1.3989	7.0618	2.7977	6.2937	2.4217	7.2460	1.0870	6.0131	3.4117	4.2767	2.1572	8.0022	3.8851	6.7759	3.4080	8.2919
C6	3.5009	2.3895	4.6401	1.4006	5.8618		4.9146	2.4352	7.0618	1.3989	6.2937	2.7977	7.2460	2.4217	6.0131	1.0870	4.2767	3.4117	8.0022	2.1572	6.7759	3.8851	8.2919	3.4080
C7	2.5006	2.7269	1.4054	4.1521	2.4352	4.9146		5.0799	2.8113	6.2964	1.3952	6.4198	2.4301	6.9416	3.4085	4.6307	1.0855	4.9472	3.8982	7.0153	2.1519	7.2179	3.4126	8.0279
C8	2.7269	2.5006	4.1521	1.4054	4.9146	2.4352	5.0799		6.2964	2.8113	6.4198	1.3952	6.9416	2.4301	4.6307	3.4085	4.9472	1.0855	7.0153	3.8982	7.2179	2.1519	8.0279	3.4126
C9	3.6879	4.6724	2.4243	5.9229	1.3989	7.0618	2.8113	6.2964		8.3241	2.4284	7.6815	1.3997	8.5950	2.1745	7.0764	3.8966	5.6756	1.0869	9.2180	3.4125	8.1748	2.1604	9.6524
C10	4.6724	3.6879	5.9229	2.4243	7.0618	1.3989	6.2964	2.8113	8.3241		7.6815	2.4284	8.5950	1.3997	7.0764	2.1745	5.6756	3.8966	9.2180	1.0869	8.1748	3.4125	9.6524	2.1604
C11	3.7527	4.1183	2.4171	5.5432	2.7977	6.2937	1.3952	6.4198	2.4284	7.6815		7.7791	1.4045	8.3350	3.8844	5.9437	2.1688	6.1890	3.4156	8.3725	1.0873	8.5382	2.1630	9.4217
C12	4.1183	3.7527	5.5432	2.4171	6.2937	2.7977	6.4198	1.3952	7.6815	2.4284	7.7791		8.3350	1.4045	5.9437	3.8844	6.1890	2.1688	8.3725	3.4156	8.5382	1.0873	9.4217	2.1630
C13	4.2176	4.9179	2.7953	6.2997	2.4217	7.2460	2.4301	6.9416	1.3997	8.5950	1.4045	8.3350		9.0761	3.4172	7.0476	3.4222	6.4982	2.1622	9.3820	2.1625	8.9631	1.0873	10.1585
C14	4.9179	4.2176	6.2997	2.7953	7.2460	2.4217	6.9416	2.4301	8.5950	1.3997	8.3350	1.4045	9.0761		7.0476	3.4172	6.4982	3.4222	9.3820	2.1622	8.9631	2.1625	10.1585	1.0873
H15	2.5537	3.7977	2.1438	4.6770	1.0870	6.0131	3.4085	4.6307	2.1745	7.0764	3.8844	5.9437	3.4172	7.0476		6.3495	4.2909	3.8074	2.5088	8.0853	4.9717	6.2663	4.3211	8.0421
H16	3.7977	2.5537	4.6770	2.1438	6.0131	1.0870	4.6307	3.4085	7.0764	2.1745	5.9437	3.8844	7.0476	3.4172	6.3495		3.8074	4.2909	8.0853	2.5088	6.2663	4.9717	8.0421	4.3211
H17	2.7452	2.4494	2.1552	3.7970	3.4117	4.2767	1.0855	4.9472	3.8966	5.6756	2.1688	6.1890	3.4222	6.4982	4.2909	3.8074		5.0497	4.9835	6.2787	2.4993	7.0943	4.3201	7.5681
H18	2.4494	2.7452	3.7970	2.1552	4.2767	3.4117	4.9472	1.0855	5.6756	3.8966	6.1890	2.1688	6.4982	3.4222	3.8074	4.2909	5.0497		6.2787	4.9835	7.0943	2.4993	7.5681	4.3201
H19	4.5463	5.6236	3.4086	6.7972	2.1572	8.0022	3.8982	7.0153	1.0869	9.2180	3.4156	8.3725	2.1622	9.3820	2.5088	8.0853	4.9835	6.2787		10.1497	4.3130	8.7597	2.4928	10.4156
H20	5.6236	4.5463	6.7972	3.4086	8.0022	2.1572	7.0153	3.8982	9.2180	1.0869	8.3725	3.4156	9.3820	2.1622	8.0853	2.5088	6.2787	4.9835	10.1497		8.7597	4.3130	10.4156	2.4928
H21	4.6451	4.7995	3.4033	6.2093	3.8851	6.7759	2.1519	7.2179	3.4125	8.1748	1.0873	8.5382	2.1625	8.9631	4.9717	6.2663	2.4993	7.0943	4.3130	8.7597		9.3623	2.4886	10.0411
H22	4.7995	4.6451	6.2093	3.4033	6.7759	3.8851	7.2179	2.1519	8.1748	3.4125	8.5382	1.0873	8.9631	2.1625	6.2663	4.9717	7.0943	2.4993	8.7597	4.3130	9.3623		10.0411	2.4886
H23	5.3047	5.9863	3.8826	7.3775	3.4080	8.2919	3.4126	8.0279	2.1604	9.6524	2.1630	9.4217	1.0873	10.1585	4.3211	8.0421	4.3201	7.5681	2.4928	10.4156	2.4886	10.0411		11.2419
H24	5.9863	5.3047	7.3775	3.8826	8.2919	3.4080	8.0279	3.4126	9.6524	2.1604	9.4217	2.1630	10.1585	1.0873	8.0421	4.3211	7.5681	4.3201	10.4156	2.4928	10.0411	2.4886	11.2419

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.175	N1	C3	C5	115.472
N1	C3	C7	124.111	N2	N1	C3	114.175
N2	C4	C6	115.472	N2	C4	C8	124.111
C3	C5	C9	119.985	C3	C5	H15	118.495
C3	C7	C11	119.320	C3	C7	H17	119.266
C4	C6	C10	119.985	C4	C6	H16	118.495
C4	C8	C12	119.320	C4	C8	H18	119.266
C5	C3	C7	120.417	C5	C9	C13	119.836
C5	C9	H19	119.881	C6	C4	C8	120.417
C6	C10	C14	119.836	C6	C10	H20	119.881
C7	C11	C13	120.452	C7	C11	H21	119.668
C8	C12	C14	120.452	C8	C12	H22	119.668
C9	C5	H15	121.520	C9	C13	C11	119.991
C9	C13	H23	120.084	C10	C6	H16	121.520
C10	C14	C12	119.991	C10	C14	H24	120.084
C11	C7	H17	121.414	C11	C13	H23	119.926
C12	C8	H18	121.414	C12	C14	H24	119.926
C13	C9	H19	120.283	C13	C11	H21	119.880
C14	C10	H20	120.283	C14	C12	H22	119.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)