CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-567.190733
Energy at 298.15K	-567.202018
HF Energy	-565.889657
Nuclear repulsion energy	741.671979

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3069	0.00
2	A_g	3222	3055	0.00
3	A_g	3211	3044	0.00
4	A_g	3201	3034	0.00
5	A_g	3190	3025	0.00
6	A_g	1598	1515	0.00
7	A_g	1587	1504	0.00
8	A_g	1523	1444	0.00
9	A_g	1502	1424	0.00
10	A_g	1382	1310	0.00
11	A_g	1337	1268	0.00
12	A_g	1242	1178	0.00
13	A_g	1236	1171	0.00
14	A_g	1156	1096	0.00
15	A_g	1130	1072	0.00
16	A_g	1101	1043	0.00
17	A_g	1049	995	0.00
18	A_g	1016	963	0.00
19	A_g	889	843	0.00
20	A_g	696	660	0.00
21	A_g	649	615	0.00
22	A_g	297	282	0.00
23	A_g	221	210	0.00
24	A_u	957	907	1.96
25	A_u	933	884	0.09
26	A_u	916	868	11.86
27	A_u	855	811	0.01
28	A_u	773	732	135.27
29	A_u	685	649	48.96
30	A_u	550	521	16.01
31	A_u	422	400	0.01
32	A_u	307	291	0.46
33	A_u	62	59	1.36
34	A_u	32	30	0.04
35	B_g	957	907	0.00
36	B_g	932	884	0.00
37	B_g	913	866	0.00
38	B_g	856	812	0.00
39	B_g	759	719	0.00
40	B_g	673	638	0.00
41	B_g	486	461	0.00
42	B_g	425	402	0.00
43	B_g	254	241	0.00
44	B_g	116	110	0.00
45	B_u	3237	3069	5.85
46	B_u	3222	3055	26.47
47	B_u	3211	3044	26.14
48	B_u	3201	3034	11.85
49	B_u	3191	3025	0.46
50	B_u	1597	1514	2.01
51	B_u	1586	1503	6.33
52	B_u	1525	1446	30.43
53	B_u	1498	1420	13.41
54	B_u	1373	1302	6.26
55	B_u	1334	1265	5.01
56	B_u	1243	1178	2.22
57	B_u	1235	1171	0.45
58	B_u	1179	1118	35.31
59	B_u	1106	1049	9.01
60	B_u	1047	993	25.66
61	B_u	1021	968	0.18
62	B_u	813	771	0.09
63	B_u	654	620	0.09
64	B_u	558	529	2.79
65	B_u	523	495	14.24
66	B_u	84	79	1.66

Unscaled Zero Point Vibrational Energy (zpe) 41483.1 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 39326.0 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/3-21G*

A	B	C
0.08962	0.00952	0.00861

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.033	0.663
N2	0.033	-0.663
C3	1.284	1.283
C4	-1.284	-1.283
C5	1.284	2.689
C6	-1.284	-2.689
C7	2.500	0.571
C8	-2.500	-0.571
C9	2.500	3.391
C10	-2.500	-3.391
C11	3.712	1.274
C12	-3.712	-1.274
C13	3.716	2.684
C14	-3.716	-2.684
H15	0.328	3.206
H16	-0.328	-3.206
H17	2.466	-0.513
H18	-2.466	0.513
H19	2.500	4.477
H20	-2.500	-4.477
H21	4.652	0.729
H22	-4.652	-0.729
H23	4.659	3.225
H24	-4.659	-3.225

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		1.3286	1.4548	2.3140	2.4158	3.5784	2.5343	2.7590	3.7218	4.7460	3.7938	4.1581	4.2590	4.9778	2.5681	3.8809	2.7620	2.4382	4.5779	5.7020	4.6852	4.8248	5.3454	6.0435
N2	1.3286		2.3140	1.4548	3.5784	2.4158	2.7590	2.5343	4.7460	3.7218	4.1581	3.7938	4.9778	4.2590	3.8809	2.5681	2.4382	2.7620	5.7020	4.5779	4.8248	4.6852	6.0435	5.3454
C3	1.4548	2.3140		3.6300	1.4059	4.7297	1.4095	4.2136	2.4333	6.0134	2.4282	5.6118	2.8075	6.3829	2.1472	4.7699	2.1506	3.8281	3.4177	6.8917	3.4138	6.2675	3.8941	7.4591
C4	2.3140	1.4548	3.6300		4.7297	1.4059	4.2136	1.4095	6.0134	2.4333	5.6118	2.4282	6.3829	2.8075	4.7699	2.1472	3.8281	2.1506	6.8917	3.4177	6.2675	3.4138	7.4591	3.8941
C5	2.4158	3.5784	1.4059	4.7297		5.9596	2.4425	4.9945	1.4041	7.1610	2.8104	6.3765	2.4326	7.3400	1.0864	6.1116	3.4136	4.3356	2.1624	8.1037	3.8972	6.8497	3.4177	8.3841
C6	3.5784	2.4158	4.7297	1.4059	5.9596		4.9945	2.4425	7.1610	1.4041	6.3765	2.8104	7.3400	2.4326	6.1116	1.0864	4.3356	3.4136	8.1037	2.1624	6.8497	3.8972	8.3841	3.4177
C7	2.5343	2.7590	1.4095	4.2136	2.4425	4.9945		5.1288	2.8197	6.3793	1.4008	6.4800	2.4385	7.0172	3.4147	4.7186	1.0846	4.9666	3.9061	7.1051	2.1579	7.2693	3.4212	8.1033
C8	2.7590	2.5343	4.2136	1.4095	4.9945	2.4425	5.1288		6.3793	2.8197	6.4800	1.4008	7.0172	2.4385	4.7186	3.4147	4.9666	1.0846	7.1051	3.9061	7.2693	2.1579	8.1033	3.4212
C9	3.7218	4.7460	2.4333	6.0134	1.4041	7.1610	2.8197	6.3793		8.4253	2.4391	7.7681	1.4065	8.6920	2.1796	7.1775	3.9039	5.7396	1.0865	9.3220	3.4229	8.2537	2.1656	9.7477
C10	4.7460	3.7218	6.0134	2.4333	7.1610	1.4041	6.3793	2.8197	8.4253		7.7681	2.4391	8.6920	1.4065	7.1775	2.1796	5.7396	3.9039	9.3220	1.0865	8.2537	3.4229	9.7477	2.1656
C11	3.7938	4.1581	2.4282	5.6118	2.8104	6.3765	1.4008	6.4800	2.4391	7.7681		7.8486	1.4106	8.4170	3.8964	6.0325	2.1782	6.2246	3.4249	8.4651	1.0868	8.6004	2.1688	9.5032
C12	4.1581	3.7938	5.6118	2.4282	6.3765	2.8104	6.4800	1.4008	7.7681	2.4391	7.8486		8.4170	1.4106	6.0325	3.8964	6.2246	2.1782	8.4651	3.4249	8.6004	1.0868	9.5032	2.1688
C13	4.2590	4.9778	2.8075	6.3829	2.4326	7.3400	2.4385	7.0172	1.4065	8.6920	1.4106	8.4170		9.1690	3.4281	7.1454	3.4332	6.5528	2.1665	9.4831	2.1678	9.0379	1.0867	10.2503
C14	4.9778	4.2590	6.3829	2.8075	7.3400	2.4326	7.0172	2.4385	8.6920	1.4065	8.4170	1.4106	9.1690		7.1454	3.4281	6.5528	3.4332	9.4831	2.1665	9.0379	2.1678	10.2503	1.0867
H15	2.5681	3.8809	2.1472	4.7699	1.0864	6.1116	3.4147	4.7186	2.1796	7.1775	3.8964	6.0325	3.4281	7.1454		6.4457	4.2899	3.8809	2.5162	8.1872	4.9832	6.3473	4.3311	8.1382
H16	3.8809	2.5681	4.7699	2.1472	6.1116	1.0864	4.7186	3.4147	7.1775	2.1796	6.0325	3.8964	7.1454	3.4281	6.4457		3.8809	4.2899	8.1872	2.5162	6.3473	4.9832	8.1382	4.3311
H17	2.7620	2.4382	2.1506	3.8281	3.4136	4.3356	1.0846	4.9666	3.9039	5.7396	2.1782	6.2246	3.4332	6.5528	4.2899	3.8809		5.0380	4.9903	6.3541	2.5142	7.1216	4.3337	7.6240
H18	2.4382	2.7620	3.8281	2.1506	4.3356	3.4136	4.9666	1.0846	5.7396	3.9039	6.2246	2.1782	6.5528	3.4332	3.8809	4.2899	5.0380		6.3541	4.9903	7.1216	2.5142	7.6240	4.3337
H19	4.5779	5.7020	3.4177	6.8917	2.1624	8.1037	3.9061	7.1051	1.0865	9.3220	3.4249	8.4651	2.1665	9.4831	2.5162	8.1872	4.9903	6.3541		10.2555	4.3221	8.8461	2.4963	10.5152
H20	5.7020	4.5779	6.8917	3.4177	8.1037	2.1624	7.1051	3.9061	9.3220	1.0865	8.4651	3.4249	9.4831	2.1665	8.1872	2.5162	6.3541	4.9903	10.2555		8.8461	4.3221	10.5152	2.4963
H21	4.6852	4.8248	3.4138	6.2675	3.8972	6.8497	2.1579	7.2693	3.4229	8.2537	1.0868	8.6004	2.1678	9.0379	4.9832	6.3473	2.5142	7.1216	4.3221	8.8461		9.4178	2.4957	10.1160
H22	4.8248	4.6852	6.2675	3.4138	6.8497	3.8972	7.2693	2.1579	8.2537	3.4229	8.6004	1.0868	9.0379	2.1678	6.3473	4.9832	7.1216	2.5142	8.8461	4.3221	9.4178		10.1160	2.4957
H23	5.3454	6.0435	3.8941	7.4591	3.4177	8.3841	3.4212	8.1033	2.1656	9.7477	2.1688	9.5032	1.0867	10.2503	4.3311	8.1382	4.3337	7.6240	2.4963	10.5152	2.4957	10.1160		11.3327
H24	6.0435	5.3454	7.4591	3.8941	8.3841	3.4177	8.1033	3.4212	9.7477	2.1656	9.5032	2.1688	10.2503	1.0867	8.1382	4.3311	7.6240	4.3337	10.5152	2.4963	10.1160	2.4957	11.3327

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	112.397	N1	C3	C5	115.216
N1	C3	C7	124.442	N2	N1	C3	112.397
N2	C4	C6	115.216	N2	C4	C8	124.442
C3	C5	C9	119.982	C3	C5	H15	118.411
C3	C7	C11	119.538	C3	C7	H17	118.560
C4	C6	C10	119.982	C4	C6	H16	118.411
C4	C8	C12	119.538	C4	C8	H18	118.560
C5	C3	C7	120.342	C5	C9	C13	119.883
C5	C9	H19	119.968	C6	C4	C8	120.342
C6	C10	C14	119.883	C6	C10	H20	119.968
C7	C11	C13	120.301	C7	C11	H21	119.796
C8	C12	C14	120.301	C8	C12	H22	119.796
C9	C5	H15	121.607	C9	C13	C11	119.953
C9	C13	H23	120.048	C10	C6	H16	121.607
C10	C14	C12	119.953	C10	C14	H24	120.048
C11	C7	H17	121.902	C11	C13	H23	119.999
C12	C8	H18	121.902	C12	C14	H24	119.999
C13	C9	H19	120.148	C13	C11	H21	119.902
C14	C10	H20	120.148	C14	C12	H22	119.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2=FULL/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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)