CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-572.269116
Energy at 298.15K	-572.280619
HF Energy	-572.269116
Nuclear repulsion energy	754.194180

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3101	0.00
2	A_g	3216	3090	0.00
3	A_g	3206	3081	0.00
4	A_g	3196	3071	0.00
5	A_g	3185	3061	0.00
6	A_g	1674	1609	0.00
7	A_g	1656	1592	0.00
8	A_g	1590	1528	0.00
9	A_g	1516	1457	0.00
10	A_g	1494	1436	0.00
11	A_g	1381	1328	0.00
12	A_g	1340	1288	0.00
13	A_g	1220	1172	0.00
14	A_g	1179	1133	0.00
15	A_g	1170	1124	0.00
16	A_g	1101	1058	0.00
17	A_g	1051	1010	0.00
18	A_g	1024	984	0.00
19	A_g	947	910	0.00
20	A_g	684	657	0.00
21	A_g	623	599	0.00
22	A_g	308	296	0.00
23	A_g	225	216	0.00
24	A_u	1023	983	0.41
25	A_u	1006	967	0.00
26	A_u	968	930	8.49
27	A_u	867	833	0.07
28	A_u	809	778	55.96
29	A_u	712	685	84.84
30	A_u	565	543	16.19
31	A_u	419	402	0.00
32	A_u	310	298	0.57
33	A_u	64	61	1.37
34	A_u	20	20	0.02
35	B_g	1022	983	0.00
36	B_g	1007	968	0.00
37	B_g	961	924	0.00
38	B_g	868	834	0.00
39	B_g	787	756	0.00
40	B_g	708	680	0.00
41	B_g	491	472	0.00
42	B_g	422	406	0.00
43	B_g	254	244	0.00
44	B_g	96	92	0.00
45	B_u	3227	3101	10.00
46	B_u	3216	3090	29.08
47	B_u	3206	3081	27.05
48	B_u	3196	3071	14.96
49	B_u	3185	3061	2.48
50	B_u	1666	1601	2.51
51	B_u	1650	1585	4.80
52	B_u	1529	1469	13.28
53	B_u	1494	1436	14.61
54	B_u	1378	1325	8.60
55	B_u	1335	1283	1.65
56	B_u	1274	1225	23.79
57	B_u	1179	1133	0.49
58	B_u	1175	1129	26.43
59	B_u	1105	1062	14.87
60	B_u	1051	1010	13.80
61	B_u	1023	983	2.93
62	B_u	847	814	0.50
63	B_u	630	606	0.69
64	B_u	547	525	4.63
65	B_u	530	510	25.43
66	B_u	85	81	1.91

Unscaled Zero Point Vibrational Energy (zpe) 42059.0 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 40418.7 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 PBE1PBE/cc-pVTZ

A	B	C
0.09231	0.00987	0.00891

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.002	0.621
N2	0.002	-0.621
C3	1.274	1.224
C4	-1.274	-1.224
C5	1.280	2.615
C6	-1.280	-2.615
C7	2.480	0.521
C8	-2.480	-0.521
C9	2.480	3.307
C10	-2.480	-3.307
C11	3.673	1.216
C12	-3.673	-1.216
C13	3.678	2.608
C14	-3.678	-2.608
H15	0.328	3.132
H16	-0.328	-3.132
H17	2.455	-0.561
H18	-2.455	0.561
H19	2.481	4.390
H20	-2.481	-4.390
H21	4.612	0.675
H22	-4.612	-0.675
H23	4.619	3.146
H24	-4.619	-3.146

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		1.2425	1.4115	2.2412	2.3702	3.4793	2.4842	2.7285	3.6568	4.6442	3.7232	4.1054	4.1822	4.8930	2.5322	3.7672	2.7264	2.4535	4.5131	5.5907	4.6142	4.7885	5.2654	5.9584
N2	1.2425		2.2412	1.4115	3.4793	2.3702	2.7285	2.4842	4.6442	3.6568	4.1054	3.7232	4.8930	4.1822	3.7672	2.5322	2.4535	2.7264	5.5907	4.5131	4.7885	4.6142	5.9584	5.2654
C3	1.4115	2.2412		3.5338	1.3911	4.6108	1.3958	4.1400	2.4066	5.8840	2.3989	5.5166	2.7738	6.2618	2.1299	4.6410	2.1396	3.7877	3.3881	6.7540	3.3824	6.1848	3.8572	7.3363
C4	2.2412	1.4115	3.5338		4.6108	1.3911	4.1400	1.3958	5.8840	2.4066	5.5166	2.3989	6.2618	2.7738	4.6410	2.1299	3.7877	2.1396	6.7540	3.3881	6.1848	3.3824	7.3363	3.8572
C5	2.3702	3.4793	1.3911	4.6108		5.8226	2.4139	4.8957	1.3854	7.0143	2.7723	6.2618	2.3982	7.2014	1.0831	5.9674	3.3861	4.2622	2.1433	7.9505	3.8560	6.7477	3.3810	8.2447
C6	3.4793	2.3702	4.6108	1.3911	5.8226		4.8957	2.4139	7.0143	1.3854	6.2618	2.7723	7.2014	2.3982	5.9674	1.0831	4.2622	3.3861	7.9505	2.1433	6.7477	3.8560	8.2447	3.3810
C7	2.4842	2.7285	1.3958	4.1400	2.4139	4.8957		5.0683	2.7859	6.2651	1.3811	6.3938	2.4068	6.9074	3.3838	4.6071	1.0817	4.9351	3.8691	6.9805	2.1373	7.1920	3.3859	7.9897
C8	2.7285	2.4842	4.1400	1.3958	4.8957	2.4139	5.0683		6.2651	2.7859	6.3938	1.3811	6.9074	2.4068	4.6071	3.3838	4.9351	1.0817	6.9805	3.8691	7.1920	2.1373	7.9897	3.3859
C9	3.6568	4.6442	2.4066	5.8840	1.3854	7.0143	2.7859	6.2651		8.2666	2.4069	7.6367	1.3865	8.5386	2.1593	7.0241	3.8673	5.6474	1.0832	9.1569	3.3870	8.1330	2.1447	9.5929
C10	4.6442	3.6568	5.8840	2.4066	7.0143	1.3854	6.2651	2.7859	8.2666		7.6367	2.4069	8.5386	1.3865	7.0241	2.1593	5.6474	3.8673	9.1569	1.0832	8.1330	3.3870	9.5929	2.1447
C11	3.7232	4.1054	2.3989	5.5166	2.7723	6.2618	1.3811	6.3938	2.4069	7.6367		7.7387	1.3921	8.2865	3.8550	5.9088	2.1545	6.1630	3.3900	8.3249	1.0837	8.4981	2.1486	9.3693
C12	4.1054	3.7232	5.5166	2.3989	6.2618	2.7723	6.3938	1.3811	7.6367	2.4069	7.7387		8.2865	1.3921	5.9088	3.8550	6.1630	2.1545	8.3249	3.3900	8.4981	1.0837	9.3693	2.1486
C13	4.1822	4.8930	2.7738	6.2618	2.3982	7.2014	2.4068	6.9074	1.3865	8.5386	1.3921	8.2865		9.0178	3.3907	6.9997	3.3968	6.4655	2.1461	9.3224	2.1475	8.9161	1.0835	10.0966
C14	4.8930	4.1822	6.2618	2.7738	7.2014	2.3982	6.9074	2.4068	8.5386	1.3865	8.2865	1.3921	9.0178		6.9997	3.3907	6.4655	3.3968	9.3224	2.1461	8.9161	2.1475	10.0966	1.0835
H15	2.5322	3.7672	2.1299	4.6410	1.0831	5.9674	3.3838	4.6071	2.1593	7.0241	3.8550	5.9088	3.3907	6.9997		6.2979	4.2613	3.7887	2.4939	8.0290	4.9387	6.2361	4.2910	7.9922
H16	3.7672	2.5322	4.6410	2.1299	5.9674	1.0831	4.6071	3.3838	7.0241	2.1593	5.9088	3.8550	6.9997	3.3907	6.2979		3.7887	4.2613	8.0290	2.4939	6.2361	4.9387	7.9922	4.2910
H17	2.7264	2.4535	2.1396	3.7877	3.3861	4.2622	1.0817	4.9351	3.8673	5.6474	2.1545	6.1630	3.3968	6.4655	4.2613	3.7887		5.0361	4.9505	6.2471	2.4857	7.0676	4.2917	7.5311
H18	2.4535	2.7264	3.7877	2.1396	4.2622	3.3861	4.9351	1.0817	5.6474	3.8673	6.1630	2.1545	6.4655	3.3968	3.7887	4.2613	5.0361		6.2471	4.9505	7.0676	2.4857	7.5311	4.2917
H19	4.5131	5.5907	3.3881	6.7540	2.1433	7.9505	3.8691	6.9805	1.0832	9.1569	3.3900	8.3249	2.1461	9.3224	2.4939	8.0290	4.9505	6.2471		10.0849	4.2828	8.7155	2.4733	10.3533
H20	5.5907	4.5131	6.7540	3.3881	7.9505	2.1433	6.9805	3.8691	9.1569	1.0832	8.3249	3.3900	9.3224	2.1461	8.0290	2.4939	6.2471	4.9505	10.0849		8.7155	4.2828	10.3533	2.4733
H21	4.6142	4.7885	3.3824	6.1848	3.8560	6.7477	2.1373	7.1920	3.3870	8.1330	1.0837	8.4981	2.1475	8.9161	4.9387	6.2361	2.4857	7.0676	4.2828	8.7155		9.3219	2.4710	9.9899
H22	4.7885	4.6142	6.1848	3.3824	6.7477	3.8560	7.1920	2.1373	8.1330	3.3870	8.4981	1.0837	8.9161	2.1475	6.2361	4.9387	7.0676	2.4857	8.7155	4.2828	9.3219		9.9899	2.4710
H23	5.2654	5.9584	3.8572	7.3363	3.3810	8.2447	3.3859	7.9897	2.1447	9.5929	2.1486	9.3693	1.0835	10.0966	4.2910	7.9922	4.2917	7.5311	2.4733	10.3533	2.4710	9.9899		11.1764
H24	5.9584	5.2654	7.3363	3.8572	8.2447	3.3810	7.9897	3.3859	9.5929	2.1447	9.3693	2.1486	10.0966	1.0835	7.9922	4.2910	7.5311	4.2917	10.3533	2.4733	9.9899	2.4710	11.1764

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.083	N1	C3	C5	115.491
N1	C3	C7	124.477	N2	N1	C3	115.083
N2	C4	C6	115.491	N2	C4	C8	124.477
C3	C5	C9	120.167	C3	C5	H15	118.285
C3	C7	C11	119.511	C3	C7	H17	118.912
C4	C6	C10	120.167	C4	C6	H16	118.285
C4	C8	C12	119.511	C4	C8	H18	118.912
C5	C3	C7	120.032	C5	C9	C13	119.811
C5	C9	H19	120.008	C6	C4	C8	120.032
C6	C10	C14	119.811	C6	C10	H20	120.008
C7	C11	C13	120.430	C7	C11	H21	119.773
C8	C12	C14	120.430	C8	C12	H22	119.773
C9	C5	H15	121.549	C9	C13	C11	120.049
C9	C13	H23	120.031	C10	C6	H16	121.549
C10	C14	C12	120.049	C10	C14	H24	120.031
C11	C7	H17	121.577	C11	C13	H23	119.920
C12	C8	H18	121.577	C12	C14	H24	119.920
C13	C9	H19	120.180	C13	C11	H21	119.796
C14	C10	H20	120.180	C14	C12	H22	119.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.110
2	N	-0.110
3	C	0.100
4	C	0.100
5	C	-0.110
6	C	-0.110
7	C	-0.129
8	C	-0.129
9	C	-0.124
10	C	-0.124
11	C	-0.118
12	C	-0.118
13	C	-0.107
14	C	-0.107
15	H	0.117
16	H	0.117
17	H	0.114
18	H	0.114
19	H	0.122
20	H	0.122
21	H	0.123
22	H	0.123
23	H	0.121
24	H	0.121

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-66.594	4.799	0.000
y	4.799	-68.992	0.000
z	0.000	0.000	-86.341

Traceless
	x	y	z
x	11.072	4.799	0.000
y	4.799	7.476	0.000
z	0.000	0.000	-18.548

Polar
3z²-r²	-37.096
x²-y²	2.398
xy	4.799
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	35.329	10.686	0.000
y	10.686	30.915	0.000
z	0.000	0.000	10.207

<r²> (average value of r²) Å²

<r²>	1085.750
(<r²>)^1/2	32.951

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBE1PBE/cc-pVTZ

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: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)