CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-572.086814
Energy at 298.15K	-572.097922
HF Energy	-572.086814
Nuclear repulsion energy	745.635654

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3147	3129	0.00
2	A_g	3139	3121	0.00
3	A_g	3129	3111	0.00
4	A_g	3119	3101	0.00
5	A_g	3108	3090	0.00
6	A_g	1609	1599	0.00
7	A_g	1592	1582	0.00
8	A_g	1486	1478	0.00
9	A_g	1450	1442	0.00
10	A_g	1425	1417	0.00
11	A_g	1382	1374	0.00
12	A_g	1277	1270	0.00
13	A_g	1177	1170	0.00
14	A_g	1134	1128	0.00
15	A_g	1122	1115	0.00
16	A_g	1057	1051	0.00
17	A_g	1015	1010	0.00
18	A_g	985	979	0.00
19	A_g	914	908	0.00
20	A_g	659	655	0.00
21	A_g	601	597	0.00
22	A_g	299	297	0.00
23	A_g	218	217	0.00
24	A_u	984	978	0.38
25	A_u	965	960	0.00
26	A_u	930	925	5.30
27	A_u	835	831	0.01
28	A_u	781	776	38.33
29	A_u	685	681	59.68
30	A_u	541	538	9.33
31	A_u	402	400	0.00
32	A_u	295	294	0.56
33	A_u	60	60	1.20
34	A_u	25	25	0.07
35	B_g	983	978	0.00
36	B_g	966	960	0.00
37	B_g	925	920	0.00
38	B_g	836	832	0.00
39	B_g	761	757	0.00
40	B_g	681	677	0.00
41	B_g	475	472	0.00
42	B_g	406	403	0.00
43	B_g	243	242	0.00
44	B_g	104	104	0.00
45	B_u	3147	3129	13.73
46	B_u	3139	3120	39.13
47	B_u	3129	3111	29.32
48	B_u	3119	3101	15.79
49	B_u	3108	3090	4.98
50	B_u	1606	1597	5.49
51	B_u	1587	1578	3.53
52	B_u	1464	1456	7.27
53	B_u	1437	1428	14.07
54	B_u	1378	1370	5.59
55	B_u	1272	1265	2.09
56	B_u	1232	1225	25.69
57	B_u	1134	1128	0.33
58	B_u	1124	1118	28.85
59	B_u	1062	1056	19.56
60	B_u	1013	1008	14.77
61	B_u	983	978	4.95
62	B_u	819	814	0.79
63	B_u	608	604	0.74
64	B_u	527	524	5.31
65	B_u	514	511	23.37
66	B_u	86	85	1.71

Unscaled Zero Point Vibrational Energy (zpe) 40706.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 40470.8 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.08992	0.00968	0.00874

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.010	0.636
N2	0.010	-0.636
C3	1.276	1.239
C4	-1.276	-1.239
C5	1.284	2.649
C6	-1.284	-2.649
C7	2.499	0.529
C8	-2.499	-0.529
C9	2.499	3.348
C10	-2.499	-3.348
C11	3.706	1.231
C12	-3.706	-1.231
C13	3.712	2.640
C14	-3.712	-2.640
H15	0.316	3.169
H16	-0.316	-3.169
H17	2.462	-0.569
H18	-2.462	0.569
H19	2.501	4.447
H20	-2.501	-4.447
H21	4.659	0.680
H22	-4.659	-0.680
H23	4.667	3.185
H24	-4.667	-3.185

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		1.2731	1.4197	2.2624	2.3929	3.5241	2.5111	2.7482	3.6938	4.6976	3.7634	4.1412	4.2266	4.9435	2.5538	3.8182	2.7499	2.4526	4.5635	5.6611	4.6691	4.8320	5.3264	6.0245
N2	1.2731		2.2624	1.4197	3.5241	2.3929	2.7482	2.5111	4.6976	3.6938	4.1412	3.7634	4.9435	4.2266	3.8182	2.5538	2.4526	2.7499	5.6611	4.5635	4.8320	4.6691	6.0245	5.3264
C3	1.4197	2.2624		3.5562	1.4105	4.6550	1.4143	4.1678	2.4380	5.9398	2.4306	5.5604	2.8103	6.3181	2.1563	4.6866	2.1620	3.7968	3.4345	6.8257	3.4291	6.2372	3.9103	7.4086
C4	2.2624	1.4197	3.5562		4.6550	1.4105	4.1678	1.4143	5.9398	2.4380	5.5604	2.4306	6.3181	2.8103	4.6866	2.1563	3.7968	2.1620	6.8257	3.4345	6.2372	3.4291	7.4086	3.9103
C5	2.3929	3.5241	1.4105	4.6550		5.8880	2.4436	4.9407	1.4010	7.0904	2.8067	6.3214	2.4273	7.2756	1.0996	6.0345	3.4268	4.2847	2.1709	8.0427	3.9070	6.8124	3.4250	8.3342
C6	3.5241	2.3929	4.6550	1.4105	5.8880		4.9407	2.4436	7.0904	1.4010	6.3214	2.8067	7.2756	2.4273	6.0345	1.0996	4.2847	3.4268	8.0427	2.1709	6.8124	3.9070	8.3342	3.4250
C7	2.5111	2.7482	1.4143	4.1678	2.4436	4.9407		5.1083	2.8190	6.3248	1.3967	6.4498	2.4349	6.9722	3.4264	4.6473	1.0984	4.9606	3.9187	7.0537	2.1655	7.2592	3.4290	8.0712
C8	2.7482	2.5111	4.1678	1.4143	4.9407	2.4436	5.1083		6.3248	2.8190	6.4498	1.3967	6.9722	2.4349	4.6473	3.4264	4.9606	1.0984	7.0537	3.9187	7.2592	2.1655	8.0712	3.4290
C9	3.6938	4.6976	2.4380	5.9398	1.4010	7.0904	2.8190	6.3248		8.3548	2.4370	7.7114	1.4042	8.6268	2.1905	7.0989	3.9169	5.6856	1.0997	9.2604	3.4324	8.2133	2.1744	9.6968
C10	4.6976	3.6938	5.9398	2.4380	7.0904	1.4010	6.3248	2.8190	8.3548		7.7114	2.4370	8.6268	1.4042	7.0989	2.1905	5.6856	3.9169	9.2604	1.0997	8.2133	3.4324	9.6968	2.1744
C11	3.7634	4.1412	2.4306	5.5604	2.8067	6.3214	1.3967	6.4498	2.4370	7.7114		7.8106	1.4092	8.3672	3.9058	5.9614	2.1883	6.2033	3.4351	8.4122	1.1003	8.5808	2.1777	9.4665
C12	4.1412	3.7634	5.5604	2.4306	6.3214	2.8067	6.4498	1.3967	7.7114	2.4370	7.8106		8.3672	1.4092	5.9614	3.9058	6.2033	2.1883	8.4122	3.4351	8.5808	1.1003	9.4665	2.1777
C13	4.2266	4.9435	2.8103	6.3181	2.4273	7.2756	2.4349	6.9722	1.4042	8.6268	1.4092	8.3672		9.1096	3.4371	7.0689	3.4440	6.5114	2.1756	9.4245	2.1767	9.0052	1.1000	10.2047
C14	4.9435	4.2266	6.3181	2.8103	7.2756	2.4273	6.9722	2.4349	8.6268	1.4042	8.3672	1.4092	9.1096		7.0689	3.4371	6.5114	3.4440	9.4245	2.1756	9.0052	2.1767	10.2047	1.1000
H15	2.5538	3.8182	2.1563	4.6866	1.0996	6.0345	3.4264	4.6473	2.1905	7.0989	3.9058	5.9614	3.4371	7.0689		6.3703	4.3107	3.8046	2.5312	8.1207	5.0061	6.2903	4.3516	8.0752
H16	3.8182	2.5538	4.6866	2.1563	6.0345	1.0996	4.6473	3.4264	7.0989	2.1905	5.9614	3.9058	7.0689	3.4371	6.3703		3.8046	4.3107	8.1207	2.5312	6.2903	5.0061	8.0752	4.3516
H17	2.7499	2.4526	2.1620	3.7968	3.4268	4.2847	1.0984	4.9606	3.9169	5.6856	2.1883	6.2033	3.4440	6.5114	4.3107	3.8046		5.0531	5.0166	6.2979	2.5278	7.1215	4.3541	7.5936
H18	2.4526	2.7499	3.7968	2.1620	4.2847	3.4268	4.9606	1.0984	5.6856	3.9169	6.2033	2.1883	6.5114	3.4440	3.8046	4.3107	5.0531		6.2979	5.0166	7.1215	2.5278	7.5936	4.3541
H19	4.5635	5.6611	3.4345	6.8257	2.1709	8.0427	3.9187	7.0537	1.0997	9.2604	3.4351	8.4122	2.1756	9.4245	2.5312	8.1207	5.0166	6.2979		10.2042	4.3416	8.8063	2.5075	10.4704
H20	5.6611	4.5635	6.8257	3.4345	8.0427	2.1709	7.0537	3.9187	9.2604	1.0997	8.4122	3.4351	9.4245	2.1756	8.1207	2.5312	6.2979	5.0166	10.2042		8.8063	4.3416	10.4704	2.5075
H21	4.6691	4.8320	3.4291	6.2372	3.9070	6.8124	2.1655	7.2592	3.4324	8.2133	1.1003	8.5808	2.1767	9.0052	5.0061	6.2903	2.5278	7.1215	4.3416	8.8063		9.4168	2.5048	10.0955
H22	4.8320	4.6691	6.2372	3.4291	6.8124	3.9070	7.2592	2.1655	8.2133	3.4324	8.5808	1.1003	9.0052	2.1767	6.2903	5.0061	7.1215	2.5278	8.8063	4.3416	9.4168		10.0955	2.5048
H23	5.3264	6.0245	3.9103	7.4086	3.4250	8.3342	3.4290	8.0712	2.1744	9.6968	2.1777	9.4665	1.1000	10.2047	4.3516	8.0752	4.3541	7.5936	2.5075	10.4704	2.5048	10.0955		11.3008
H24	6.0245	5.3264	7.4086	3.9103	8.3342	3.4250	8.0712	3.4290	9.6968	2.1744	9.4665	2.1777	10.2047	1.1000	8.0752	4.3516	7.5936	4.3541	10.4704	2.5075	10.0955	2.5048	11.3008

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.208	N1	C3	C5	115.451
N1	C3	C7	124.767	N2	N1	C3	114.208
N2	C4	C6	115.451	N2	C4	C8	124.767
C3	C5	C9	120.259	C3	C5	H15	117.892
C3	C7	C11	119.689	C3	C7	H17	118.191
C4	C6	C10	120.259	C4	C6	H16	117.892
C4	C8	C12	119.689	C4	C8	H18	118.191
C5	C3	C7	119.782	C5	C9	C13	119.832
C5	C9	H19	119.996	C6	C4	C8	119.782
C6	C10	C14	119.832	C6	C10	H20	119.996
C7	C11	C13	120.396	C7	C11	H21	119.803
C8	C12	C14	120.396	C8	C12	H22	119.803
C9	C5	H15	121.849	C9	C13	C11	120.042
C9	C13	H23	120.036	C10	C6	H16	121.849
C10	C14	C12	120.042	C10	C14	H24	120.036
C11	C7	H17	122.120	C11	C13	H23	119.922
C12	C8	H18	122.120	C12	C14	H24	119.922
C13	C9	H19	120.172	C13	C11	H21	119.800
C14	C10	H20	120.172	C14	C12	H22	119.800

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.155
2	N	-0.155
3	C	0.033
4	C	0.033
5	C	0.047
6	C	0.047
7	C	0.064
8	C	0.064
9	C	0.035
10	C	0.035
11	C	0.031
12	C	0.031
13	C	0.030
14	C	0.030
15	H	-0.023
16	H	-0.023
17	H	-0.019
18	H	-0.019
19	H	-0.015
20	H	-0.015
21	H	-0.013
22	H	-0.013
23	H	-0.015
24	H	-0.015

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	-66.936	5.142	0.000
y	5.142	-69.525	0.000
z	0.000	0.000	-85.671

Traceless
	x	y	z
x	10.661	5.142	0.000
y	5.142	6.778	0.000
z	0.000	0.000	-17.440

Polar
3z²-r²	-34.880
x²-y²	2.589
xy	5.142
xz	0.000
yz	0.000

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

	x	y	z
x	38.226	12.817	0.000
y	12.817	32.676	0.000
z	0.000	0.000	7.703

<r²> (average value of r²) Å²

<r²>	1106.846
(<r²>)^1/2	33.269

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)