CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-572.649938
Energy at 298.15K	-572.661345
HF Energy	-572.649938
Nuclear repulsion energy	752.009178

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3102	0.00
2	A_g	3208	3088	0.00
3	A_g	3197	3078	0.00
4	A_g	3186	3067	0.00
5	A_g	3175	3057	0.00
6	A_g	1664	1602	0.00
7	A_g	1647	1585	0.00
8	A_g	1571	1512	0.00
9	A_g	1514	1457	0.00
10	A_g	1489	1433	0.00
11	A_g	1378	1327	0.00
12	A_g	1342	1292	0.00
13	A_g	1217	1171	0.00
14	A_g	1184	1140	0.00
15	A_g	1171	1127	0.00
16	A_g	1100	1059	0.00
17	A_g	1047	1008	0.00
18	A_g	1018	980	0.00
19	A_g	943	908	0.00
20	A_g	683	658	0.00
21	A_g	624	601	0.00
22	A_g	307	296	0.00
23	A_g	225	216	0.00
24	A_u	1008	971	1.67
25	A_u	987	950	0.01
26	A_u	954	918	10.35
27	A_u	858	826	0.03
28	A_u	801	771	67.69
29	A_u	704	678	98.26
30	A_u	559	538	16.84
31	A_u	416	401	0.01
32	A_u	307	296	0.53
33	A_u	64	61	1.57
34	A_u	23	22	0.03
35	B_g	1008	970	0.00
36	B_g	987	950	0.00
37	B_g	948	913	0.00
38	B_g	860	827	0.00
39	B_g	781	752	0.00
40	B_g	700	673	0.00
41	B_g	490	472	0.00
42	B_g	420	404	0.00
43	B_g	256	247	0.00
44	B_g	104	100	0.00
45	B_u	3222	3102	10.60
46	B_u	3207	3088	43.08
47	B_u	3197	3078	57.21
48	B_u	3186	3067	26.05
49	B_u	3175	3057	2.50
50	B_u	1658	1597	3.61
51	B_u	1641	1579	5.05
52	B_u	1526	1469	13.49
53	B_u	1492	1436	15.25
54	B_u	1375	1324	8.47
55	B_u	1336	1286	1.86
56	B_u	1269	1221	25.59
57	B_u	1184	1139	0.24
58	B_u	1178	1134	30.62
59	B_u	1105	1063	16.92
60	B_u	1046	1007	15.36
61	B_u	1017	979	3.50
62	B_u	842	811	0.77
63	B_u	631	607	0.62
64	B_u	546	526	6.16
65	B_u	531	511	25.57
66	B_u	86	83	1.91

Unscaled Zero Point Vibrational Energy (zpe) 41895.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 40332.3 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 B3PW91/6-311G*

A	B	C
0.09174	0.00981	0.00886

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.004	0.625
N2	0.004	-0.625
C3	1.273	1.229
C4	-1.273	-1.229
C5	1.280	2.626
C6	-1.280	-2.626
C7	2.484	0.526
C8	-2.484	-0.526
C9	2.484	3.319
C10	-2.484	-3.319
C11	3.681	1.222
C12	-3.681	-1.222
C13	3.686	2.619
C14	-3.686	-2.619
H15	0.327	3.145
H16	-0.327	-3.145
H17	2.458	-0.557
H18	-2.458	0.557
H19	2.485	4.405
H20	-2.485	-4.405
H21	4.621	0.678
H22	-4.621	-0.678
H23	4.629	3.157
H24	-4.629	-3.157

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		1.2506	1.4129	2.2474	2.3771	3.4925	2.4902	2.7344	3.6671	4.6594	3.7334	4.1154	4.1942	4.9073	2.5410	3.7837	2.7309	2.4545	4.5255	5.6087	4.6256	4.7979	5.2799	5.9749
N2	1.2506		2.2474	1.4129	3.4925	2.3771	2.7344	2.4902	4.6594	3.6671	4.1154	3.7334	4.9073	4.1942	3.7837	2.5410	2.4545	2.7309	5.6087	4.5255	4.7979	4.6256	5.9749	5.2799
C3	1.4129	2.2474		3.5398	1.3963	4.6240	1.4005	4.1472	2.4153	5.8998	2.4081	5.5280	2.7843	6.2772	2.1362	4.6576	2.1437	3.7909	3.3988	6.7727	3.3932	6.1956	3.8702	7.3540
C4	2.2474	1.4129	3.5398		4.6240	1.3963	4.1472	1.4005	5.8998	2.4153	5.5280	2.4081	6.2772	2.7843	4.6576	2.1362	3.7909	2.1437	6.7727	3.3988	6.1956	3.3932	7.3540	3.8702
C5	2.3771	3.4925	1.3963	4.6240		5.8422	2.4205	4.9095	1.3895	7.0364	2.7812	6.2788	2.4060	7.2227	1.0853	5.9899	3.3938	4.2718	2.1488	7.9753	3.8673	6.7634	3.3909	8.2681
C6	3.4925	2.3771	4.6240	1.3963	5.8422		4.9095	2.4205	7.0364	1.3895	6.2788	2.7812	7.2227	2.4060	5.9899	1.0853	4.2718	3.3938	7.9753	2.1488	6.7634	3.8673	8.2681	3.3909
C7	2.4902	2.7344	1.4005	4.1472	2.4205	4.9095		5.0785	2.7933	6.2825	1.3850	6.4086	2.4135	6.9255	3.3929	4.6234	1.0836	4.9419	3.8790	7.0004	2.1426	7.2069	3.3948	8.0104
C8	2.7344	2.4902	4.1472	1.4005	4.9095	2.4205	5.0785		6.2825	2.7933	6.4086	1.3850	6.9255	2.4135	4.6234	3.3929	4.9419	1.0836	7.0004	3.8790	7.2069	2.1426	8.0104	3.3948
C9	3.6671	4.6594	2.4153	5.8998	1.3895	7.0364	2.7933	6.2825		8.2917	2.4145	7.6576	1.3911	8.5634	2.1642	7.0487	3.8766	5.6611	1.0857	9.1844	3.3973	8.1528	2.1511	9.6200
C10	4.6594	3.6671	5.8998	2.4153	7.0364	1.3895	6.2825	2.7933	8.2917		7.6576	2.4145	8.5634	1.3911	7.0487	2.1642	5.6611	3.8766	9.1844	1.0857	8.1528	3.3973	9.6200	2.1511
C11	3.7334	4.1154	2.4081	5.5280	2.7812	6.2788	1.3850	6.4086	2.4145	7.6576		7.7580	1.3964	8.3087	3.8661	5.9277	2.1599	6.1748	3.3999	8.3481	1.0861	8.5175	2.1546	9.3939
C12	4.1154	3.7334	5.5280	2.4081	6.2788	2.7812	6.4086	1.3850	7.6576	2.4145	7.7580		8.3087	1.3964	5.9277	3.8661	6.1748	2.1599	8.3481	3.3999	8.5175	1.0861	9.3939	2.1546
C13	4.1942	4.9073	2.7843	6.2772	2.4060	7.2227	2.4135	6.9255	1.3911	8.5634	1.3964	8.3087		9.0433	3.4000	7.0230	3.4055	6.4803	2.1524	9.3496	2.1541	8.9378	1.0859	10.1245
C14	4.9073	4.1942	6.2772	2.7843	7.2227	2.4060	6.9255	2.4135	8.5634	1.3911	8.3087	1.3964	9.0433		7.0230	3.4000	6.4803	3.4055	9.3496	2.1524	8.9378	2.1541	10.1245	1.0859
H15	2.5410	3.7837	2.1362	4.6576	1.0853	5.9899	3.3929	4.6234	2.1642	7.0487	3.8661	5.9277	3.4000	7.0230		6.3232	4.2713	3.8010	2.4991	8.0562	4.9522	6.2531	4.3022	8.0173
H16	3.7837	2.5410	4.6576	2.1362	5.9899	1.0853	4.6234	3.3929	7.0487	2.1642	5.9277	3.8661	7.0230	3.4000	6.3232		3.8010	4.2713	8.0562	2.4991	6.2531	4.9522	8.0173	4.3022
H17	2.7309	2.4545	2.1437	3.7909	3.3938	4.2718	1.0836	4.9419	3.8766	5.6611	2.1599	6.1748	3.4055	6.4803	4.2713	3.8010		5.0400	4.9623	6.2636	2.4918	7.0799	4.3028	7.5486
H18	2.4545	2.7309	3.7909	2.1437	4.2718	3.3938	4.9419	1.0836	5.6611	3.8766	6.1748	2.1599	6.4803	3.4055	3.8010	4.2713	5.0400		6.2636	4.9623	7.0799	2.4918	7.5486	4.3028
H19	4.5255	5.6087	3.3988	6.7727	2.1488	7.9753	3.8790	7.0004	1.0857	9.1844	3.3999	8.3481	2.1524	9.3496	2.4991	8.0562	4.9623	6.2636		10.1150	4.2954	8.7372	2.4807	10.3825
H20	5.6087	4.5255	6.7727	3.3988	7.9753	2.1488	7.0004	3.8790	9.1844	1.0857	8.3481	3.3999	9.3496	2.1524	8.0562	2.4991	6.2636	4.9623	10.1150		8.7372	4.2954	10.3825	2.4807
H21	4.6256	4.7979	3.3932	6.1956	3.8673	6.7634	2.1426	7.2069	3.3973	8.1528	1.0861	8.5175	2.1541	8.9378	4.9522	6.2531	2.4918	7.0799	4.2954	8.7372		9.3417	2.4790	10.0142
H22	4.7979	4.6256	6.1956	3.3932	6.7634	3.8673	7.2069	2.1426	8.1528	3.3973	8.5175	1.0861	8.9378	2.1541	6.2531	4.9522	7.0799	2.4918	8.7372	4.2954	9.3417		10.0142	2.4790
H23	5.2799	5.9749	3.8702	7.3540	3.3909	8.2681	3.3948	8.0104	2.1511	9.6200	2.1546	9.3939	1.0859	10.1245	4.3022	8.0173	4.3028	7.5486	2.4807	10.3825	2.4790	10.0142		11.2067
H24	5.9749	5.2799	7.3540	3.8702	8.2681	3.3909	8.0104	3.3948	9.6200	2.1511	9.3939	2.1546	10.1245	1.0859	8.0173	4.3022	7.5486	4.3028	10.3825	2.4807	10.0142	2.4790	11.2067

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.948	N1	C3	C5	115.598
N1	C3	C7	124.531	N2	N1	C3	114.948
N2	C4	C6	115.598	N2	C4	C8	124.531
C3	C5	C9	120.226	C3	C5	H15	118.284
C3	C7	C11	119.653	C3	C7	H17	118.745
C4	C6	C10	120.226	C4	C6	H16	118.284
C4	C8	C12	119.653	C4	C8	H18	118.745
C5	C3	C7	119.871	C5	C9	C13	119.828
C5	C9	H19	119.988	C6	C4	C8	119.871
C6	C10	C14	119.828	C6	C10	H20	119.988
C7	C11	C13	120.388	C7	C11	H21	119.747
C8	C12	C14	120.388	C8	C12	H22	119.747
C9	C5	H15	121.490	C9	C13	C11	120.034
C9	C13	H23	120.042	C10	C6	H16	121.490
C10	C14	C12	120.034	C10	C14	H24	120.042
C11	C7	H17	121.601	C11	C13	H23	119.924
C12	C8	H18	121.601	C12	C14	H24	119.924
C13	C9	H19	120.184	C13	C11	H21	119.865
C14	C10	H20	120.184	C14	C12	H22	119.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.235
2	N	-0.235
3	C	0.127
4	C	0.127
5	C	-0.193
6	C	-0.193
7	C	-0.161
8	C	-0.161
9	C	-0.204
10	C	-0.204
11	C	-0.206
12	C	-0.206
13	C	-0.189
14	C	-0.189
15	H	0.214
16	H	0.214
17	H	0.227
18	H	0.227
19	H	0.206
20	H	0.206
21	H	0.207
22	H	0.207
23	H	0.207
24	H	0.207

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	-65.426	5.142	0.000
y	5.142	-68.058	0.000
z	0.000	0.000	-86.935

Traceless
	x	y	z
x	12.070	5.142	0.000
y	5.142	8.123	0.000
z	0.000	0.000	-20.193

Polar
3z²-r²	-40.386
x²-y²	2.632
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	34.857	10.988	0.000
y	10.988	30.449	0.000
z	0.000	0.000	8.464

<r²> (average value of r²) Å²

<r²>	1091.161
(<r²>)^1/2	33.033

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)