CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-572.078759
Energy at 298.15K	-572.089792
HF Energy	-572.078759
Nuclear repulsion energy	747.661610

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3113	0.00
2	A_g	3137	3105	0.00
3	A_g	3127	3095	0.00
4	A_g	3117	3085	0.00
5	A_g	3107	3075	0.00
6	A_g	1596	1580	0.00
7	A_g	1579	1563	0.00
8	A_g	1479	1463	0.00
9	A_g	1451	1436	0.00
10	A_g	1419	1404	0.00
11	A_g	1364	1350	0.00
12	A_g	1284	1271	0.00
13	A_g	1177	1164	0.00
14	A_g	1144	1133	0.00
15	A_g	1126	1114	0.00
16	A_g	1063	1052	0.00
17	A_g	1015	1005	0.00
18	A_g	984	974	0.00
19	A_g	911	902	0.00
20	A_g	658	651	0.00
21	A_g	599	593	0.00
22	A_g	298	295	0.00
23	A_g	217	215	0.00
24	A_u	968	958	1.82
25	A_u	939	929	0.02
26	A_u	920	910	6.28
27	A_u	838	829	0.01
28	A_u	784	776	41.67
29	A_u	686	679	55.14
30	A_u	541	536	7.34
31	A_u	400	396	0.00
32	A_u	294	291	0.65
33	A_u	62	62	1.21
34	A_u	23	23	0.05
35	B_g	967	957	0.00
36	B_g	939	929	0.00
37	B_g	914	905	0.00
38	B_g	838	830	0.00
39	B_g	764	756	0.00
40	B_g	682	675	0.00
41	B_g	475	470	0.00
42	B_g	404	399	0.00
43	B_g	242	239	0.00
44	B_g	99	98	0.00
45	B_u	3146	3113	13.87
46	B_u	3137	3105	39.91
47	B_u	3127	3095	29.75
48	B_u	3117	3085	15.24
49	B_u	3107	3075	4.83
50	B_u	1593	1576	6.01
51	B_u	1575	1559	4.21
52	B_u	1466	1450	9.07
53	B_u	1437	1422	13.66
54	B_u	1361	1347	5.67
55	B_u	1278	1265	1.65
56	B_u	1229	1217	25.04
57	B_u	1144	1133	0.29
58	B_u	1134	1123	33.68
59	B_u	1067	1056	14.63
60	B_u	1015	1004	10.52
61	B_u	983	973	3.72
62	B_u	817	808	0.65
63	B_u	606	600	0.81
64	B_u	526	520	5.56
65	B_u	513	508	23.55
66	B_u	82	81	1.73

Unscaled Zero Point Vibrational Energy (zpe) 40617.1 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 40198.8 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 PBEPBE/6-31G(2df,p)

A	B	C
0.09047	0.00972	0.00878

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.008	0.636
N2	0.008	-0.636
C3	1.276	1.235
C4	-1.276	-1.235
C5	1.284	2.641
C6	-1.284	-2.641
C7	2.495	0.526
C8	-2.495	-0.526
C9	2.495	3.338
C10	-2.495	-3.338
C11	3.699	1.227
C12	-3.699	-1.227
C13	3.704	2.632
C14	-3.704	-2.632
H15	0.321	3.158
H16	-0.321	-3.158
H17	2.460	-0.565
H18	-2.460	0.565
H19	2.497	4.431
H20	-2.497	-4.431
H21	4.646	0.680
H22	-4.646	-0.680
H23	4.654	3.173
H24	-4.654	-3.173

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		1.2717	1.4169	2.2596	2.3861	3.5168	2.5058	2.7447	3.6834	4.6875	3.7538	4.1335	4.2148	4.9329	2.5440	3.8070	2.7448	2.4523	4.5477	5.6450	4.6548	4.8210	5.3079	6.0073
N2	1.2717		2.2596	1.4169	3.5168	2.3861	2.7447	2.5058	4.6875	3.6834	4.1335	3.7538	4.9329	4.2148	3.8070	2.5440	2.4523	2.7448	5.6450	4.5477	4.8210	4.6548	6.0073	5.3079
C3	1.4169	2.2596		3.5511	1.4063	4.6455	1.4106	4.1616	2.4307	5.9269	2.4231	5.5500	2.8013	6.3045	2.1470	4.6746	2.1547	3.7949	3.4213	6.8072	3.4160	6.2239	3.8946	7.3885
C4	2.2596	1.4169	3.5511		4.6455	1.4063	4.1616	1.4106	5.9269	2.4307	5.5500	2.4231	6.3045	2.8013	4.6746	2.1470	3.7949	2.1547	6.8072	3.4213	6.2239	3.4160	7.3885	3.8946
C5	2.3861	3.5168	1.4063	4.6455		5.8742	2.4372	4.9312	1.3967	7.0735	2.7983	6.3080	2.4195	7.2586	1.0930	6.0179	3.4151	4.2812	2.1619	8.0198	3.8920	6.7975	3.4111	8.3108
C6	3.5168	2.3861	4.6455	1.4063	5.8742		4.9312	2.4372	7.0735	1.3967	6.3080	2.7983	7.2586	2.4195	6.0179	1.0930	4.2812	3.4151	8.0198	2.1619	6.7975	3.8920	8.3108	3.4111
C7	2.5058	2.7447	1.4106	4.1616	2.4372	4.9312		5.0998	2.8116	6.3111	1.3926	6.4368	2.4279	6.9569	3.4137	4.6376	1.0918	4.9549	3.9047	7.0353	2.1567	7.2425	3.4157	8.0492
C8	2.7447	2.5058	4.1616	1.4106	4.9312	2.4372	5.0998		6.3111	2.8116	6.4368	1.3926	6.9569	2.4279	4.6376	3.4137	4.9549	1.0918	7.0353	3.9047	7.2425	2.1567	8.0492	3.4157
C9	3.6834	4.6875	2.4307	5.9269	1.3967	7.0735	2.8116	6.3111		8.3345	2.4302	7.6938	1.3999	8.6059	2.1811	7.0803	3.9030	5.6778	1.0930	9.2345	3.4189	8.1941	2.1650	9.6694
C10	4.6875	3.6834	5.9269	2.4307	7.0735	1.3967	6.3111	2.8116	8.3345		7.6938	2.4302	8.6059	1.3999	7.0803	2.1811	5.6778	3.9030	9.2345	1.0930	8.1941	3.4189	9.6694	2.1650
C11	3.7538	4.1335	2.4231	5.5500	2.7983	6.3080	1.3926	6.4368	2.4302	7.6938		7.7934	1.4052	8.3476	3.8908	5.9487	2.1782	6.1937	3.4220	8.3903	1.0937	8.5600	2.1683	9.4403
C12	4.1335	3.7538	5.5500	2.4231	6.3080	2.7983	6.4368	1.3926	7.6938	2.4302	7.7934		8.3476	1.4052	5.9487	3.8908	6.1937	2.1782	8.3903	3.4220	8.5600	1.0937	9.4403	2.1683
C13	4.2148	4.9329	2.8013	6.3045	2.4195	7.2586	2.4279	6.9569	1.3999	8.6059	1.4052	8.3476		9.0872	3.4233	7.0517	3.4304	6.5008	2.1661	9.3987	2.1669	8.9830	1.0934	10.1758
C14	4.9329	4.2148	6.3045	2.8013	7.2586	2.4195	6.9569	2.4279	8.6059	1.3999	8.3476	1.4052	9.0872		7.0517	3.4233	6.5008	3.4304	9.3987	2.1661	8.9830	2.1669	10.1758	1.0934
H15	2.5440	3.8070	2.1470	4.6746	1.0930	6.0179	3.4137	4.6376	2.1811	7.0803	3.8908	5.9487	3.4233	7.0517		6.3492	4.2938	3.8025	2.5209	8.0957	4.9844	6.2779	4.3325	8.0523
H16	3.8070	2.5440	4.6746	2.1470	6.0179	1.0930	4.6376	3.4137	7.0803	2.1811	5.9487	3.8908	7.0517	3.4233	6.3492		3.8025	4.2938	8.0957	2.5209	6.2779	4.9844	8.0523	4.3325
H17	2.7448	2.4523	2.1547	3.7949	3.4151	4.2812	1.0918	4.9549	3.9030	5.6778	2.1782	6.1937	3.4304	6.5008	4.2938	3.8025		5.0476	4.9960	6.2863	2.5164	7.1069	4.3345	7.5765
H18	2.4523	2.7448	3.7949	2.1547	4.2812	3.4151	4.9549	1.0918	5.6778	3.9030	6.1937	2.1782	6.5008	3.4304	3.8025	4.2938	5.0476		6.2863	4.9960	7.1069	2.5164	7.5765	4.3345
H19	4.5477	5.6450	3.4213	6.8072	2.1619	8.0198	3.9047	7.0353	1.0930	9.2345	3.4220	8.3903	2.1661	9.3987	2.5209	8.0957	4.9960	6.2863		10.1724	4.3223	8.7839	2.4963	10.4384
H20	5.6450	4.5477	6.8072	3.4213	8.0198	2.1619	7.0353	3.9047	9.2345	1.0930	8.3903	3.4220	9.3987	2.1661	8.0957	2.5209	6.2863	4.9960	10.1724		8.7839	4.3223	10.4384	2.4963
H21	4.6548	4.8210	3.4160	6.2239	3.8920	6.7975	2.1567	7.2425	3.4189	8.1941	1.0937	8.5600	2.1669	8.9830	4.9844	6.2779	2.5164	7.1069	4.3223	8.7839		9.3916	2.4927	10.0668
H22	4.8210	4.6548	6.2239	3.4160	6.7975	3.8920	7.2425	2.1567	8.1941	3.4189	8.5600	1.0937	8.9830	2.1669	6.2779	4.9844	7.1069	2.5164	8.7839	4.3223	9.3916		10.0668	2.4927
H23	5.3079	6.0073	3.8946	7.3885	3.4111	8.3108	3.4157	8.0492	2.1650	9.6694	2.1683	9.4403	1.0934	10.1758	4.3325	8.0523	4.3345	7.5765	2.4963	10.4384	2.4927	10.0668		11.2652
H24	6.0073	5.3079	7.3885	3.8946	8.3108	3.4111	8.0492	3.4157	9.6694	2.1650	9.4403	2.1683	10.1758	1.0934	8.0523	4.3325	7.5765	4.3345	10.4384	2.4963	10.0668	2.4927	11.2652

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.262	N1	C3	C5	115.377
N1	C3	C7	124.808	N2	N1	C3	114.262
N2	C4	C6	115.377	N2	C4	C8	124.808
C3	C5	C9	120.264	C3	C5	H15	117.868
C3	C7	C11	119.632	C3	C7	H17	118.319
C4	C6	C10	120.264	C4	C6	H16	117.868
C4	C8	C12	119.632	C4	C8	H18	118.319
C5	C3	C7	119.815	C5	C9	C13	119.805
C5	C9	H19	120.034	C6	C4	C8	119.815
C6	C10	C14	119.805	C6	C10	H20	120.034
C7	C11	C13	120.409	C7	C11	H21	119.851
C8	C12	C14	120.409	C8	C12	H22	119.851
C9	C5	H15	121.867	C9	C13	C11	120.075
C9	C13	H23	120.032	C10	C6	H16	121.867
C10	C14	C12	120.075	C10	C14	H24	120.032
C11	C7	H17	122.049	C11	C13	H23	119.894
C12	C8	H18	122.049	C12	C14	H24	119.894
C13	C9	H19	120.161	C13	C11	H21	119.740
C14	C10	H20	120.161	C14	C12	H22	119.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.270
2	N	-0.270
3	C	0.383
4	C	0.383
5	C	-0.164
6	C	-0.164
7	C	-0.173
8	C	-0.173
9	C	-0.102
10	C	-0.102
11	C	-0.107
12	C	-0.107
13	C	-0.113
14	C	-0.113
15	H	0.108
16	H	0.108
17	H	0.118
18	H	0.118
19	H	0.107
20	H	0.107
21	H	0.107
22	H	0.107
23	H	0.107
24	H	0.107

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	-65.848	5.085	0.000
y	5.085	-68.388	0.000
z	0.000	0.000	-84.091

Traceless
	x	y	z
x	10.392	5.085	0.000
y	5.085	6.582	0.000
z	0.000	0.000	-16.973

Polar
3z²-r²	-33.947
x²-y²	2.540
xy	5.085
xz	0.000
yz	0.000

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

	x	y	z
x	37.459	12.735	0.000
y	12.735	31.864	0.000
z	0.000	0.000	8.273

<r²> (average value of r²) Å²

<r²>	1101.008
(<r²>)^1/2	33.181

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)