CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-571.556070
Energy at 298.15K	-571.567360
HF Energy	-569.278313
Nuclear repulsion energy	751.649409

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3085	0.00
2	A_g	3239	3075	0.00
3	A_g	3229	3066	0.00
4	A_g	3219	3057	0.00
5	A_g	3208	3046	0.00
6	A_g	1640	1558	0.00
7	A_g	1631	1549	0.00
8	A_g	1508	1432	0.00
9	A_g	1490	1415	0.00
10	A_g	1479	1404	0.00
11	A_g	1420	1348	0.00
12	A_g	1330	1263	0.00
13	A_g	1211	1149	0.00
14	A_g	1178	1118	0.00
15	A_g	1167	1108	0.00
16	A_g	1093	1038	0.00
17	A_g	1041	989	0.00
18	A_g	1014	962	0.00
19	A_g	931	884	0.00
20	A_g	672	638	0.00
21	A_g	613	582	0.00
22	A_g	304	289	0.00
23	A_g	226	214	0.00
24	A_u	979	930	0.06
25	A_u	970	921	0.00
26	A_u	939	892	7.29
27	A_u	857	814	0.07
28	A_u	789	749	79.75
29	A_u	694	659	65.32
30	A_u	552	524	13.72
31	A_u	411	390	0.01
32	A_u	304	289	0.54
33	A_u	62	59	1.36
34	A_u	13	12	0.03
35	B_g	980	930	0.00
36	B_g	970	921	0.00
37	B_g	935	888	0.00
38	B_g	858	815	0.00
39	B_g	771	732	0.00
40	B_g	682	648	0.00
41	B_g	483	458	0.00
42	B_g	414	393	0.00
43	B_g	247	235	0.00
44	B_g	82	78	0.00
45	B_u	3249	3085	7.81
46	B_u	3238	3075	23.56
47	B_u	3229	3066	16.95
48	B_u	3219	3057	9.72
49	B_u	3208	3046	1.04
50	B_u	1641	1558	2.35
51	B_u	1628	1546	4.91
52	B_u	1515	1438	10.06
53	B_u	1482	1407	15.71
54	B_u	1472	1398	2.65
55	B_u	1327	1260	2.14
56	B_u	1264	1200	21.81
57	B_u	1178	1118	0.07
58	B_u	1172	1113	23.51
59	B_u	1098	1042	12.16
60	B_u	1041	989	15.80
61	B_u	1013	962	5.88
62	B_u	835	793	0.44
63	B_u	620	589	0.61
64	B_u	539	511	3.31
65	B_u	524	498	17.93
66	B_u	87	83	1.85

Unscaled Zero Point Vibrational Energy (zpe) 41830.1 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 39717.6 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/cc-pVTZ

A	B	C
0.09139	0.00983	0.00887

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.014	0.634
N2	0.014	-0.634
C3	1.271	1.232
C4	-1.271	-1.232
C5	1.273	2.629
C6	-1.273	-2.629
C7	2.478	0.523
C8	-2.478	-0.523
C9	2.478	3.323
C10	-2.478	-3.323
C11	3.677	1.224
C12	-3.677	-1.224
C13	3.682	2.622
C14	-3.682	-2.622
H15	0.321	3.142
H16	-0.321	-3.142
H17	2.454	-0.556
H18	-2.454	0.556
H19	2.481	4.405
H20	-2.481	-4.405
H21	4.614	0.684
H22	-4.614	-0.684
H23	4.621	3.158
H24	-4.621	-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		1.2674	1.4176	2.2496	2.3741	3.4966	2.4948	2.7224	3.6671	4.6617	3.7378	4.1070	4.1967	4.9041	2.5308	3.7881	2.7396	2.4410	4.5216	5.6097	4.6282	4.7848	5.2778	5.9665
N2	1.2674		2.2496	1.4176	3.4966	2.3741	2.7224	2.4948	4.6617	3.6671	4.1070	3.7378	4.9041	4.1967	3.7881	2.5308	2.4410	2.7396	5.6097	4.5216	4.7848	4.6282	5.9665	5.2778
C3	1.4176	2.2496		3.5404	1.3964	4.6235	1.4001	4.1399	2.4148	5.9001	2.4059	5.5240	2.7826	6.2756	2.1331	4.6549	2.1442	3.7855	3.3953	6.7712	3.3876	6.1890	3.8640	7.3476
C4	2.2496	1.4176	3.5404		4.6235	1.3964	4.1399	1.4001	5.9001	2.4148	5.5240	2.4059	6.2756	2.7826	4.6549	2.1331	3.7855	2.1442	6.7712	3.3953	6.1890	3.3876	7.3476	3.8640
C5	2.3741	3.4966	1.3964	4.6235		5.8411	2.4261	4.8995	1.3914	7.0355	2.7842	6.2724	2.4090	7.2190	1.0814	5.9867	3.3968	4.2640	2.1479	7.9722	3.8658	6.7547	3.3897	8.2595
C6	3.4966	2.3741	4.6235	1.3964	5.8411		4.8995	2.4261	7.0355	1.3914	6.2724	2.7842	7.2190	2.4090	5.9867	1.0814	4.2640	3.3968	7.9722	2.1479	6.7547	3.8658	8.2595	3.3897
C7	2.4948	2.7224	1.4001	4.1399	2.4261	4.8995		5.0660	2.8004	6.2742	1.3884	6.3985	2.4191	6.9166	3.3930	4.6121	1.0798	4.9322	3.8815	6.9911	2.1415	7.1943	3.3959	7.9969
C8	2.7224	2.4948	4.1399	1.4001	4.8995	2.4261	5.0660		6.2742	2.8004	6.3985	1.3884	6.9166	2.4191	4.6121	3.3930	4.9322	1.0798	6.9911	3.8815	7.1943	2.1415	7.9969	3.3959
C9	3.6671	4.6617	2.4148	5.9001	1.3914	7.0355	2.8004	6.2742		8.2916	2.4175	7.6529	1.3933	8.5611	2.1648	7.0456	3.8800	5.6553	1.0812	9.1824	3.3954	8.1460	2.1491	9.6129
C10	4.6617	3.6671	5.9001	2.4148	7.0355	1.3914	6.2742	2.8004	8.2916		7.6529	2.4175	8.5611	1.3933	7.0456	2.1648	5.6553	3.8800	9.1824	1.0812	8.1460	3.3954	9.6129	2.1491
C11	3.7378	4.1070	2.4059	5.5240	2.7842	6.2724	1.3884	6.3985	2.4175	7.6529		7.7506	1.3976	8.3031	3.8652	5.9201	2.1601	6.1669	3.3981	8.3426	1.0816	8.5075	2.1519	9.3838
C12	4.1070	3.7378	5.5240	2.4059	6.2724	2.7842	6.3985	1.3884	7.6529	2.4175	7.7506		8.3031	1.3976	5.9201	3.8652	6.1669	2.1601	8.3426	3.3981	8.5075	1.0816	9.3838	2.1519
C13	4.1967	4.9041	2.7826	6.2756	2.4090	7.2190	2.4191	6.9166	1.3933	8.5611	1.3976	8.3031		9.0398	3.4008	7.0175	3.4071	6.4739	2.1499	9.3459	2.1504	8.9301	1.0814	10.1163
C14	4.9041	4.1967	6.2756	2.7826	7.2190	2.4090	6.9166	2.4191	8.5611	1.3933	8.3031	1.3976	9.0398		7.0175	3.4008	6.4739	3.4071	9.3459	2.1499	8.9301	2.1504	10.1163	1.0814
H15	2.5308	3.7881	2.1331	4.6549	1.0814	5.9867	3.3930	4.6121	2.1648	7.0456	3.8652	5.9201	3.4008	7.0175		6.3168	4.2692	3.7928	2.5016	8.0501	4.9468	6.2444	4.2999	8.0071
H16	3.7881	2.5308	4.6549	2.1331	5.9867	1.0814	4.6121	3.3930	7.0456	2.1648	5.9201	3.8652	7.0175	3.4008	6.3168		3.7928	4.2692	8.0501	2.5016	6.2444	4.9468	8.0071	4.2999
H17	2.7396	2.4410	2.1442	3.7855	3.3968	4.2640	1.0798	4.9322	3.8800	5.6553	2.1601	6.1669	3.4071	6.4739	4.2692	3.7928		5.0320	4.9611	6.2576	2.4909	7.0688	4.3002	7.5379
H18	2.4410	2.7396	3.7855	2.1442	4.2640	3.3968	4.9322	1.0798	5.6553	3.8800	6.1669	2.1601	6.4739	3.4071	3.7928	4.2692	5.0320		6.2576	4.9611	7.0688	2.4909	7.5379	4.3002
H19	4.5216	5.6097	3.3953	6.7712	2.1479	7.9722	3.8815	6.9911	1.0812	9.1824	3.3981	8.3426	2.1499	9.3459	2.5016	8.0501	4.9611	6.2576		10.1104	4.2890	8.7307	2.4771	10.3742
H20	5.6097	4.5216	6.7712	3.3953	7.9722	2.1479	6.9911	3.8815	9.1824	1.0812	8.3426	3.3981	9.3459	2.1499	8.0501	2.5016	6.2576	4.9611	10.1104		8.7307	4.2890	10.3742	2.4771
H21	4.6282	4.7848	3.3876	6.1890	3.8658	6.7547	2.1415	7.1943	3.3954	8.1460	1.0816	8.5075	2.1504	8.9301	4.9468	6.2444	2.4909	7.0688	4.2890	8.7307		9.3286	2.4740	10.0021
H22	4.7848	4.6282	6.1890	3.3876	6.7547	3.8658	7.1943	2.1415	8.1460	3.3954	8.5075	1.0816	8.9301	2.1504	6.2444	4.9468	7.0688	2.4909	8.7307	4.2890	9.3286		10.0021	2.4740
H23	5.2778	5.9665	3.8640	7.3476	3.3897	8.2595	3.3959	7.9969	2.1491	9.6129	2.1519	9.3838	1.0814	10.1163	4.2999	8.0071	4.3002	7.5379	2.4771	10.3742	2.4740	10.0021		11.1938
H24	5.9665	5.2778	7.3476	3.8640	8.2595	3.3897	7.9969	3.3959	9.6129	2.1491	9.3838	2.1519	10.1163	1.0814	8.0071	4.2999	7.5379	4.3002	10.3742	2.4771	10.0021	2.4740	11.1938

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.713	N1	C3	C5	115.054
N1	C3	C7	124.601	N2	N1	C3	113.713
N2	C4	C6	115.054	N2	C4	C8	124.601
C3	C5	C9	120.042	C3	C5	H15	118.271
C3	C7	C11	119.258	C3	C7	H17	119.112
C4	C6	C10	120.042	C4	C6	H16	118.271
C4	C8	C12	119.258	C4	C8	H18	119.112
C5	C3	C7	120.345	C5	C9	C13	119.786
C5	C9	H19	120.092	C6	C4	C8	120.345
C6	C10	C14	119.786	C6	C10	H20	120.092
C7	C11	C13	120.523	C7	C11	H21	119.712
C8	C12	C14	120.523	C8	C12	H22	119.712
C9	C5	H15	121.686	C9	C13	C11	120.045
C9	C13	H23	120.033	C10	C6	H16	121.686
C10	C14	C12	120.045	C10	C14	H24	120.033
C11	C7	H17	121.630	C11	C13	H23	119.922
C12	C8	H18	121.630	C12	C14	H24	119.922
C13	C9	H19	120.122	C13	C11	H21	119.765
C14	C10	H20	120.122	C14	C12	H22	119.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2/cc-pVTZ

States and conformations

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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)