CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-572.731142
Energy at 298.15K
HF Energy	-572.731142
Nuclear repulsion energy	753.343800

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3100	0.00
2	A_g	3236	3090	0.00
3	A_g	3226	3081	0.00
4	A_g	3217	3072	0.00
5	A_g	3206	3062	0.00
6	A_g	1684	1608	0.00
7	A_g	1667	1592	0.00
8	A_g	1621	1548	0.00
9	A_g	1528	1460	0.00
10	A_g	1504	1437	0.00
11	A_g	1353	1292	0.00
12	A_g	1348	1287	0.00
13	A_g	1222	1167	0.00
14	A_g	1196	1142	0.00
15	A_g	1183	1130	0.00
16	A_g	1109	1059	0.00
17	A_g	1054	1007	0.00
18	A_g	1029	982	0.00
19	A_g	951	908	0.00
20	A_g	692	661	0.00
21	A_g	633	605	0.00
22	A_g	309	295	0.00
23	A_g	226	216	0.00
24	A_u	1010	965	0.08
25	A_u	1001	956	0.02
26	A_u	961	918	8.31
27	A_u	866	827	0.00
28	A_u	796	760	89.34
29	A_u	689	658	75.29
30	A_u	557	532	16.41
31	A_u	418	399	0.04
32	A_u	310	296	0.59
33	A_u	61	59	1.43
34	A_u	26i	24i	0.01
35	B_g	1010	965	0.00
36	B_g	1001	956	0.00
37	B_g	957	914	0.00
38	B_g	867	828	0.00
39	B_g	775	741	0.00
40	B_g	678	647	0.00
41	B_g	485	463	0.00
42	B_g	420	401	0.00
43	B_g	245	234	0.00
44	B_g	76	73	0.00
45	B_u	3246	3100	10.01
46	B_u	3236	3090	24.62
47	B_u	3226	3081	26.22
48	B_u	3217	3072	14.19
49	B_u	3206	3062	1.10
50	B_u	1674	1598	0.70
51	B_u	1658	1583	4.84
52	B_u	1537	1468	14.59
53	B_u	1503	1435	13.67
54	B_u	1353	1292	4.66
55	B_u	1338	1277	7.25
56	B_u	1267	1210	19.44
57	B_u	1194	1140	1.36
58	B_u	1188	1134	29.09
59	B_u	1113	1063	15.15
60	B_u	1054	1007	18.44
61	B_u	1028	982	2.71
62	B_u	846	808	0.26
63	B_u	639	610	0.49
64	B_u	555	530	2.45
65	B_u	536	512	25.94
66	B_u	79	75	1.85

Unscaled Zero Point Vibrational Energy (zpe) 42144.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 40247.7 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 wB97X-D/TZVP

A	B	C
0.09233	0.00982	0.00888

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.002	0.617
N2	0.002	-0.617
C3	1.283	1.230
C4	-1.283	-1.230
C5	1.284	2.619
C6	-1.284	-2.619
C7	2.486	0.526
C8	-2.486	-0.526
C9	2.486	3.312
C10	-2.486	-3.312
C11	3.681	1.223
C12	-3.681	-1.223
C13	3.685	2.615
C14	-3.685	-2.615
H15	0.334	3.140
H16	-0.334	-3.140
H17	2.468	-0.555
H18	-2.468	0.555
H19	2.485	4.396
H20	-2.485	-4.396
H21	4.619	0.681
H22	-4.619	-0.681
H23	4.626	3.152
H24	-4.626	-3.152

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		1.2333	1.4239	2.2473	2.3802	3.4806	2.4899	2.7341	3.6687	4.6483	3.7326	4.1128	4.1939	4.8996	2.5454	3.7710	2.7339	2.4661	4.5238	5.5932	4.6214	4.7952	5.2769	5.9648
N2	1.2333		2.2473	1.4239	3.4806	2.3802	2.7341	2.4899	4.6483	3.6687	4.1128	3.7326	4.8996	4.1939	3.7710	2.5454	2.4661	2.7339	5.5932	4.5238	4.7952	4.6214	5.9648	5.2769
C3	1.4239	2.2473		3.5546	1.3890	4.6268	1.3942	4.1580	2.4049	5.9025	2.3982	5.5365	2.7728	6.2820	2.1320	4.6596	2.1431	3.8105	3.3857	6.7707	3.3810	6.2030	3.8560	7.3561
C4	2.2473	1.4239	3.5546		4.6268	1.3890	4.1580	1.3942	5.9025	2.4049	5.5365	2.3982	6.2820	2.7728	4.6596	2.1320	3.8105	2.1431	6.7707	3.3857	6.2030	3.3810	7.3561	3.8560
C5	2.3802	3.4806	1.3890	4.6268		5.8343	2.4135	4.9101	1.3875	7.0285	2.7739	6.2779	2.4007	7.2173	1.0830	5.9821	3.3881	4.2819	2.1439	7.9631	3.8572	6.7625	3.3838	8.2603
C6	3.4806	2.3802	4.6268	1.3890	5.8343		4.9101	2.4135	7.0285	1.3875	6.2779	2.7739	7.2173	2.4007	5.9821	1.0830	4.2819	3.3881	7.9631	2.1439	6.7625	3.8572	8.2603	3.3838
C7	2.4899	2.7341	1.3942	4.1580	2.4135	4.9101		5.0822	2.7861	6.2816	1.3829	6.4101	2.4084	6.9244	3.3852	4.6254	1.0819	4.9537	3.8691	6.9952	2.1382	7.2065	3.3871	8.0067
C8	2.7341	2.4899	4.1580	1.3942	4.9101	2.4135	5.0822		6.2816	2.7861	6.4101	1.3829	6.9244	2.4084	4.6254	3.3852	4.9537	1.0819	6.9952	3.8691	7.2065	2.1382	8.0067	3.3871
C9	3.6687	4.6483	2.4049	5.9025	1.3875	7.0285	2.7861	6.2816		8.2832	2.4071	7.6549	1.3867	8.5566	2.1587	7.0417	3.8679	5.6692	1.0830	9.1717	3.3874	8.1499	2.1456	9.6107
C10	4.6483	3.6687	5.9025	2.4049	7.0285	1.3875	6.2816	2.7861	8.2832		7.6549	2.4071	8.5566	1.3867	7.0417	2.1587	5.6692	3.8679	9.1717	1.0830	8.1499	3.3874	9.6107	2.1456
C11	3.7326	4.1128	2.3982	5.5365	2.7739	6.2779	1.3829	6.4101	2.4071	7.6549		7.7571	1.3924	8.3055	3.8566	5.9289	2.1526	6.1845	3.3906	8.3414	1.0833	8.5149	2.1482	9.3881
C12	4.1128	3.7326	5.5365	2.3982	6.2779	2.7739	6.4101	1.3829	7.6549	2.4071	7.7571		8.3055	1.3924	5.9289	3.8566	6.1845	2.1526	8.3414	3.3906	8.5149	1.0833	9.3881	2.1482
C13	4.1939	4.8996	2.7728	6.2820	2.4007	7.2173	2.4084	6.9244	1.3867	8.5566	1.3924	8.3055		9.0370	3.3913	7.0194	3.3962	6.4880	2.1469	9.3388	2.1482	8.9336	1.0833	10.1155
C14	4.8996	4.1939	6.2820	2.7728	7.2173	2.4007	6.9244	2.4084	8.5566	1.3867	8.3055	1.3924	9.0370		7.0194	3.3913	6.4880	3.3962	9.3388	2.1469	8.9336	2.1482	10.1155	1.0833
H15	2.5454	3.7710	2.1320	4.6596	1.0830	5.9821	3.3852	4.6254	2.1587	7.0417	3.8566	5.9289	3.3913	7.0194		6.3150	4.2668	3.8117	2.4903	8.0453	4.9399	6.2551	4.2914	8.0117
H16	3.7710	2.5454	4.6596	2.1320	5.9821	1.0830	4.6254	3.3852	7.0417	2.1587	5.9289	3.8566	7.0194	3.3913	6.3150		3.8117	4.2668	8.0453	2.4903	6.2551	4.9399	8.0117	4.2914
H17	2.7339	2.4661	2.1431	3.8105	3.3881	4.2819	1.0819	4.9537	3.8679	5.6692	2.1526	6.1845	3.3962	6.4880	4.2668	3.8117		5.0587	4.9509	6.2667	2.4809	7.0874	4.2898	7.5536
H18	2.4661	2.7339	3.8105	2.1431	4.2819	3.3881	4.9537	1.0819	5.6692	3.8679	6.1845	2.1526	6.4880	3.3962	3.8117	4.2668	5.0587		6.2667	4.9509	7.0874	2.4809	7.5536	4.2898
H19	4.5238	5.5932	3.3857	6.7707	2.1439	7.9631	3.8691	6.9952	1.0830	9.1717	3.3906	8.3414	2.1469	9.3388	2.4903	8.0453	4.9509	6.2667		10.0983	4.2841	8.7307	2.4759	10.3693
H20	5.5932	4.5238	6.7707	3.3857	7.9631	2.1439	6.9952	3.8691	9.1717	1.0830	8.3414	3.3906	9.3388	2.1469	8.0453	2.4903	6.2667	4.9509	10.0983		8.7307	4.2841	10.3693	2.4759
H21	4.6214	4.7952	3.3810	6.2030	3.8572	6.7625	2.1382	7.2065	3.3874	8.1499	1.0833	8.5149	2.1482	8.9336	4.9399	6.2551	2.4809	7.0874	4.2841	8.7307		9.3371	2.4714	10.0073
H22	4.7952	4.6214	6.2030	3.3810	6.7625	3.8572	7.2065	2.1382	8.1499	3.3874	8.5149	1.0833	8.9336	2.1482	6.2551	4.9399	7.0874	2.4809	8.7307	4.2841	9.3371		10.0073	2.4714
H23	5.2769	5.9648	3.8560	7.3561	3.3838	8.2603	3.3871	8.0067	2.1456	9.6107	2.1482	9.3881	1.0833	10.1155	4.2914	8.0117	4.2898	7.5536	2.4759	10.3693	2.4714	10.0073		11.1950
H24	5.9648	5.2769	7.3561	3.8560	8.2603	3.3838	8.0067	3.3871	9.6107	2.1456	9.3881	2.1482	10.1155	1.0833	8.0117	4.2914	7.5536	4.2898	10.3693	2.4759	10.0073	2.4714	11.1950

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.319	N1	C3	C5	115.590
N1	C3	C7	124.143	N2	N1	C3	115.319
N2	C4	C6	115.590	N2	C4	C8	124.143
C3	C5	C9	120.031	C3	C5	H15	118.659
C3	C7	C11	119.435	C3	C7	H17	119.352
C4	C6	C10	120.031	C4	C6	H16	118.659
C4	C8	C12	119.435	C4	C8	H18	119.352
C5	C3	C7	120.266	C5	C9	C13	119.845
C5	C9	H19	119.901	C6	C4	C8	120.266
C6	C10	C14	119.845	C6	C10	H20	119.901
C7	C11	C13	120.402	C7	C11	H21	119.731
C8	C12	C14	120.402	C8	C12	H22	119.731
C9	C5	H15	121.310	C9	C13	C11	120.021
C9	C13	H23	120.112	C10	C6	H16	121.310
C10	C14	C12	120.021	C10	C14	H24	120.112
C11	C7	H17	121.213	C11	C13	H23	119.867
C12	C8	H18	121.213	C12	C14	H24	119.867
C13	C9	H19	120.254	C13	C11	H21	119.867
C14	C10	H20	120.254	C14	C12	H22	119.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	N	0.064
2	N	0.064
3	C	-0.086
4	C	-0.086
5	C	-0.162
6	C	-0.162
7	C	-0.147
8	C	-0.147
9	C	-0.109
10	C	-0.109
11	C	-0.105
12	C	-0.105
13	C	-0.114
14	C	-0.114
15	H	0.131
16	H	0.131
17	H	0.144
18	H	0.144
19	H	0.128
20	H	0.128
21	H	0.129
22	H	0.129
23	H	0.129
24	H	0.129

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	-66.685	4.709	0.000
y	4.709	-69.034	0.000
z	0.000	0.000	-87.031

Traceless
	x	y	z
x	11.347	4.709	0.000
y	4.709	7.824	0.000
z	0.000	0.000	-19.171

Polar
3z²-r²	-38.343
x²-y²	2.348
xy	4.709
xz	0.000
yz	0.000

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

	x	y	z
x	32.584	8.900	0.000
y	8.900	29.461	0.000
z	0.000	0.000	11.082

<r²> (average value of r²) Å²

<r²>	1089.765
(<r²>)^1/2	33.012

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)