CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-572.564903
Energy at 298.15K	-572.576024
HF Energy	-572.564903
Nuclear repulsion energy	742.493485

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3136	3141	0.00
2	A_g	3120	3125	0.00
3	A_g	3110	3115	0.00
4	A_g	3099	3104	0.00
5	A_g	3088	3093	0.00
6	A_g	1585	1587	0.00
7	A_g	1568	1571	0.00
8	A_g	1468	1470	0.00
9	A_g	1447	1450	0.00
10	A_g	1402	1405	0.00
11	A_g	1341	1344	0.00
12	A_g	1287	1289	0.00
13	A_g	1164	1166	0.00
14	A_g	1140	1142	0.00
15	A_g	1114	1116	0.00
16	A_g	1058	1059	0.00
17	A_g	1008	1010	0.00
18	A_g	984	986	0.00
19	A_g	905	907	0.00
20	A_g	661	663	0.00
21	A_g	607	607	0.00
22	A_g	298	298	0.00
23	A_g	216	216	0.00
24	A_u	989	990	0.29
25	A_u	969	971	0.00
26	A_u	933	935	4.17
27	A_u	840	841	0.02
28	A_u	781	783	35.35
29	A_u	687	688	48.74
30	A_u	542	543	7.02
31	A_u	406	406	0.00
32	A_u	296	297	0.59
33	A_u	61	62	1.12
34	A_u	23	23	0.04
35	B_g	988	990	0.00
36	B_g	969	971	0.00
37	B_g	929	930	0.00
38	B_g	841	842	0.00
39	B_g	764	765	0.00
40	B_g	682	684	0.00
41	B_g	479	479	0.00
42	B_g	409	410	0.00
43	B_g	244	245	0.00
44	B_g	105	105	0.00
45	B_u	3136	3141	11.08
46	B_u	3120	3125	47.47
47	B_u	3110	3115	53.82
48	B_u	3099	3104	26.23
49	B_u	3088	3093	6.12
50	B_u	1582	1584	5.06
51	B_u	1564	1566	3.53
52	B_u	1460	1463	7.12
53	B_u	1434	1436	11.34
54	B_u	1338	1340	6.50
55	B_u	1283	1285	3.16
56	B_u	1208	1210	18.29
57	B_u	1140	1142	0.41
58	B_u	1129	1130	33.99
59	B_u	1063	1065	14.98
60	B_u	1007	1008	12.00
61	B_u	984	985	4.09
62	B_u	810	811	0.66
63	B_u	612	613	0.51
64	B_u	530	531	6.43
65	B_u	513	513	23.59
66	B_u	87	87	1.68

Unscaled Zero Point Vibrational Energy (zpe) 40519.0 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 40583.8 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 BLYP/cc-pVDZ

A	B	C
0.08947	0.00957	0.00864

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.004	0.639
N2	0.004	-0.639
C3	1.292	1.240
C4	-1.292	-1.240
C5	1.302	2.655
C6	-1.302	-2.655
C7	2.520	0.529
C8	-2.520	-0.529
C9	2.520	3.356
C10	-2.520	-3.356
C11	3.731	1.234
C12	-3.731	-1.234
C13	3.737	2.647
C14	-3.737	-2.647
H15	0.335	3.178
H16	-0.335	-3.178
H17	2.490	-0.568
H18	-2.490	0.568
H19	2.520	4.455
H20	-2.520	-4.455
H21	4.683	0.683
H22	-4.683	-0.683
H23	4.692	3.192
H24	-4.692	-3.192

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		1.2787	1.4286	2.2782	2.4022	3.5409	2.5267	2.7734	3.7085	4.7214	3.7821	4.1706	4.2459	4.9731	2.5614	3.8317	2.7709	2.4863	4.5757	5.6821	4.6875	4.8618	5.3451	6.0540
N2	1.2787		2.2782	1.4286	3.5409	2.4022	2.7734	2.5267	4.7214	3.7085	4.1706	3.7821	4.9731	4.2459	3.8317	2.5614	2.4863	2.7709	5.6821	4.5757	4.8618	4.6875	6.0540	5.3451
C3	1.4286	2.2782		3.5815	1.4150	4.6800	1.4194	4.2020	2.4465	5.9712	2.4390	5.5987	2.8210	6.3559	2.1608	4.7084	2.1690	3.8407	3.4418	6.8536	3.4366	6.2766	3.9204	7.4463
C4	2.2782	1.4286	3.5815		4.6800	1.4150	4.2020	1.4194	5.9712	2.4465	5.5987	2.4390	6.3559	2.8210	4.7084	2.1608	3.8407	2.1690	6.8536	3.4418	6.2766	3.4366	7.4463	3.9204
C5	2.4022	3.5409	1.4150	4.6800		5.9146	2.4506	4.9743	1.4052	7.1234	2.8142	6.3602	2.4348	7.3147	1.0987	6.0588	3.4350	4.3282	2.1737	8.0729	3.9141	6.8530	3.4320	8.3736
C6	3.5409	2.4022	4.6800	1.4150	5.9146		4.9743	2.4506	7.1234	1.4052	6.3602	2.8142	7.3147	2.4348	6.0588	1.0987	4.3282	3.4350	8.0729	2.1737	6.8530	3.9141	8.3736	3.4320
C7	2.5267	2.7734	1.4194	4.2020	2.4506	4.9743		5.1494	2.8274	6.3632	1.4012	6.4943	2.4431	7.0165	3.4337	4.6790	1.0970	5.0096	3.9266	7.0884	2.1686	7.3040	3.4368	8.1149
C8	2.7734	2.5267	4.2020	1.4194	4.9743	2.4506	5.1494		6.3632	2.8274	6.4943	1.4012	7.0165	2.4431	4.6790	3.4337	5.0096	1.0970	7.0884	3.9266	7.3040	2.1686	8.1149	3.4368
C9	3.7085	4.7214	2.4465	5.9712	1.4052	7.1234	2.8274	6.3632		8.3937	2.4434	7.7548	1.4083	8.6710	2.1916	7.1308	3.9241	5.7333	1.0992	9.2964	3.4384	8.2581	2.1779	9.7410
C10	4.7214	3.7085	5.9712	2.4465	7.1234	1.4052	6.3632	2.8274	8.3937		7.7548	2.4434	8.6710	1.4083	7.1308	2.1916	5.7333	3.9241	9.2964	1.0992	8.2581	3.4384	9.7410	2.1779
C11	3.7821	4.1706	2.4390	5.5987	2.8142	6.3602	1.4012	6.4943	2.4434	7.7548		7.8589	1.4135	8.4158	3.9125	5.9999	2.1877	6.2559	3.4414	8.4524	1.0999	8.6292	2.1815	9.5145
C12	4.1706	3.7821	5.5987	2.4390	6.3602	2.8142	6.4943	1.4012	7.7548	2.4434	7.8589		8.4158	1.4135	5.9999	3.9125	6.2559	2.1877	8.4524	3.4414	8.6292	1.0999	9.5145	2.1815
C13	4.2459	4.9731	2.8210	6.3559	2.4348	7.3147	2.4431	7.0165	1.4083	8.6710	1.4135	8.4158		9.1588	3.4424	7.1075	3.4485	6.5645	2.1792	9.4656	2.1800	9.0544	1.0995	10.2537
C14	4.9731	4.2459	6.3559	2.8210	7.3147	2.4348	7.0165	2.4431	8.6710	1.4083	8.4158	1.4135	9.1588		7.1075	3.4424	6.5645	3.4485	9.4656	2.1792	9.0544	2.1800	10.2537	1.0995
H15	2.5614	3.8317	2.1608	4.7084	1.0987	6.0588	3.4337	4.6790	2.1916	7.1308	3.9125	5.9999	3.4424	7.1075		6.3914	4.3211	3.8464	2.5309	8.1501	5.0123	6.3320	4.3561	8.1150
H16	3.8317	2.5614	4.7084	2.1608	6.0588	1.0987	4.6790	3.4337	7.1308	2.1916	5.9999	3.9125	7.1075	3.4424	6.3914		3.8464	4.3211	8.1501	2.5309	6.3320	5.0123	8.1150	4.3561
H17	2.7709	2.4863	2.1690	3.8407	3.4350	4.3282	1.0970	5.0096	3.9241	5.7333	2.1877	6.2559	3.4485	6.5645	4.3211	3.8464		5.1072	5.0233	6.3414	2.5250	7.1735	4.3574	7.6458
H18	2.4863	2.7709	3.8407	2.1690	4.3282	3.4350	5.0096	1.0970	5.7333	3.9241	6.2559	2.1877	6.5645	3.4485	3.8464	4.3211	5.1072		6.3414	5.0233	7.1735	2.5250	7.6458	4.3574
H19	4.5757	5.6821	3.4418	6.8536	2.1737	8.0729	3.9266	7.0884	1.0992	9.2964	3.4414	8.4524	2.1792	9.4656	2.5309	8.1501	5.0233	6.3414		10.2377	4.3480	8.8483	2.5119	10.5119
H20	5.6821	4.5757	6.8536	3.4418	8.0729	2.1737	7.0884	3.9266	9.2964	1.0992	8.4524	3.4414	9.4656	2.1792	8.1501	2.5309	6.3414	5.0233	10.2377		8.8483	4.3480	10.5119	2.5119
H21	4.6875	4.8618	3.4366	6.2766	3.9141	6.8530	2.1686	7.3040	3.4384	8.2581	1.0999	8.6292	2.1800	9.0544	5.0123	6.3320	2.5250	7.1735	4.3480	8.8483		9.4649	2.5090	10.1440
H22	4.8618	4.6875	6.2766	3.4366	6.8530	3.9141	7.3040	2.1686	8.2581	3.4384	8.6292	1.0999	9.0544	2.1800	6.3320	5.0123	7.1735	2.5250	8.8483	4.3480	9.4649		10.1440	2.5090
H23	5.3451	6.0540	3.9204	7.4463	3.4320	8.3736	3.4368	8.1149	2.1779	9.7410	2.1815	9.5145	1.0995	10.2537	4.3561	8.1150	4.3574	7.6458	2.5119	10.5119	2.5090	10.1440		11.3494
H24	6.0540	5.3451	7.4463	3.9204	8.3736	3.4320	8.1149	3.4368	9.7410	2.1779	9.5145	2.1815	10.2537	1.0995	8.1150	4.3561	7.6458	4.3574	10.5119	2.5119	10.1440	2.5090	11.3494

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.481	N1	C3	C5	115.290
N1	C3	C7	125.036	N2	N1	C3	114.481
N2	C4	C6	115.290	N2	C4	C8	125.036
C3	C5	C9	120.331	C3	C5	H15	117.996
C3	C7	C11	119.702	C3	C7	H17	118.512
C4	C6	C10	120.331	C4	C6	H16	117.996
C4	C8	C12	119.702	C4	C8	H18	118.512
C5	C3	C7	119.673	C5	C9	C13	119.860
C5	C9	H19	119.943	C6	C4	C8	119.673
C6	C10	C14	119.860	C6	C10	H20	119.943
C7	C11	C13	120.455	C7	C11	H21	119.753
C8	C12	C14	120.455	C8	C12	H22	119.753
C9	C5	H15	121.674	C9	C13	C11	119.980
C9	C13	H23	120.059	C10	C6	H16	121.674
C10	C14	C12	119.980	C10	C14	H24	120.059
C11	C7	H17	121.786	C11	C13	H23	119.962
C12	C8	H18	121.786	C12	C14	H24	119.962
C13	C9	H19	120.197	C13	C11	H21	119.793
C14	C10	H20	120.197	C14	C12	H22	119.793

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.131
2	N	-0.131
3	C	0.024
4	C	0.024
5	C	0.076
6	C	0.076
7	C	0.085
8	C	0.085
9	C	0.071
10	C	0.071
11	C	0.066
12	C	0.066
13	C	0.062
14	C	0.062
15	H	-0.057
16	H	-0.057
17	H	-0.053
18	H	-0.053
19	H	-0.049
20	H	-0.049
21	H	-0.047
22	H	-0.047
23	H	-0.048
24	H	-0.048

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	-68.107	5.048	0.000
y	5.048	-70.790	0.000
z	0.000	0.000	-85.410

Traceless
	x	y	z
x	9.994	5.048	0.000
y	5.048	5.968	0.000
z	0.000	0.000	-15.962

Polar
3z²-r²	-31.924
x²-y²	2.684
xy	5.048
xz	0.000
yz	0.000

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

	x	y	z
x	38.667	12.968	0.000
y	12.968	32.938	0.000
z	0.000	0.000	7.640

<r²> (average value of r²) Å²

<r²>	1118.769
(<r²>)^1/2	33.448

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)