CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-572.657341
Energy at 298.15K	-572.668783
HF Energy	-572.657341
Nuclear repulsion energy	751.493817

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3098	0.00
2	A_g	3243	3086	0.00
3	A_g	3233	3078	0.00
4	A_g	3224	3068	0.00
5	A_g	3214	3059	0.00
6	A_g	1680	1599	0.00
7	A_g	1662	1582	0.00
8	A_g	1599	1522	0.00
9	A_g	1521	1448	0.00
10	A_g	1499	1426	0.00
11	A_g	1395	1328	0.00
12	A_g	1343	1279	0.00
13	A_g	1226	1167	0.00
14	A_g	1187	1130	0.00
15	A_g	1178	1121	0.00
16	A_g	1106	1052	0.00
17	A_g	1053	1002	0.00
18	A_g	1020	971	0.00
19	A_g	947	901	0.00
20	A_g	684	651	0.00
21	A_g	624	594	0.00
22	A_g	309	294	0.00
23	A_g	225	214	0.00
24	A_u	1013	964	0.08
25	A_u	1000	952	0.00
26	A_u	955	909	9.41
27	A_u	861	820	0.12
28	A_u	798	760	85.23
29	A_u	703	669	90.94
30	A_u	562	535	17.12
31	A_u	417	397	0.01
32	A_u	308	293	0.76
33	A_u	64	61	1.61
34	A_u	21	20	0.04
35	B_g	1013	964	0.00
36	B_g	1001	952	0.00
37	B_g	949	903	0.00
38	B_g	863	821	0.00
39	B_g	774	737	0.00
40	B_g	693	660	0.00
41	B_g	488	464	0.00
42	B_g	422	402	0.00
43	B_g	262	249	0.00
44	B_g	110	105	0.00
45	B_u	3255	3098	10.08
46	B_u	3243	3086	32.91
47	B_u	3233	3078	30.95
48	B_u	3224	3068	15.91
49	B_u	3214	3059	2.39
50	B_u	1673	1592	2.81
51	B_u	1655	1576	3.76
52	B_u	1535	1461	9.74
53	B_u	1498	1426	11.85
54	B_u	1392	1325	9.52
55	B_u	1337	1272	1.07
56	B_u	1281	1220	27.38
57	B_u	1187	1130	0.40
58	B_u	1182	1125	26.55
59	B_u	1109	1056	15.50
60	B_u	1053	1002	16.30
61	B_u	1019	970	2.72
62	B_u	847	806	0.55
63	B_u	631	600	0.74
64	B_u	546	520	4.52
65	B_u	533	507	26.22
66	B_u	85	81	2.05

Unscaled Zero Point Vibrational Energy (zpe) 42215.7 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 40180.9 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 mPW1PW91/6-31+G**

A	B	C
0.09152	0.00980	0.00886

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.003	0.625
N2	0.003	-0.625
C3	1.276	1.228
C4	-1.276	-1.228
C5	1.280	2.626
C6	-1.280	-2.626
C7	2.486	0.522
C8	-2.486	-0.522
C9	2.486	3.320
C10	-2.486	-3.320
C11	3.685	1.221
C12	-3.685	-1.221
C13	3.690	2.619
C14	-3.690	-2.619
H15	0.328	3.146
H16	-0.328	-3.146
H17	2.463	-0.561
H18	-2.463	0.561
H19	2.487	4.405
H20	-2.487	-4.405
H21	4.624	0.678
H22	-4.624	-0.678
H23	4.632	3.157
H24	-4.632	-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		1.2505	1.4135	2.2485	2.3766	3.4929	2.4912	2.7356	3.6684	4.6618	3.7351	4.1186	4.1963	4.9109	2.5421	3.7850	2.7361	2.4607	4.5259	5.6100	4.6271	4.8013	5.2810	5.9775
N2	1.2505		2.2485	1.4135	3.4929	2.3766	2.7356	2.4912	4.6618	3.6684	4.1186	3.7351	4.9109	4.1963	3.7850	2.5421	2.4607	2.7361	5.6100	4.5259	4.8013	4.6271	5.9775	5.2810
C3	1.4135	2.2485		3.5418	1.3973	4.6246	1.4018	4.1490	2.4167	5.9025	2.4090	5.5318	2.7859	6.2813	2.1385	4.6589	2.1474	3.7974	3.3995	6.7742	3.3934	6.1998	3.8708	7.3571
C4	2.2485	1.4135	3.5418		4.6246	1.3973	4.1490	1.4018	5.9025	2.4167	5.5318	2.4090	6.2813	2.7859	4.6589	2.1385	3.7974	2.1474	6.7742	3.3995	6.1998	3.3934	7.3571	3.8708
C5	2.3766	3.4929	1.3973	4.6246		5.8425	2.4249	4.9086	1.3916	7.0383	2.7847	6.2805	2.4094	7.2253	1.0847	5.9914	3.3990	4.2747	2.1497	7.9762	3.8698	6.7655	3.3935	8.2698
C6	3.4929	2.3766	4.6246	1.3973	5.8425		4.9086	2.4249	7.0383	1.3916	6.2805	2.7847	7.2253	2.4094	5.9914	1.0847	4.2747	3.3990	7.9762	2.1497	6.7655	3.8698	8.2698	3.3935
C7	2.4912	2.7356	1.4018	4.1490	2.4249	4.9086		5.0808	2.7980	6.2838	1.3872	6.4121	2.4177	6.9286	3.3972	4.6231	1.0832	4.9491	3.8827	7.0004	2.1434	7.2107	3.3978	8.0125
C8	2.7356	2.4912	4.1490	1.4018	4.9086	2.4249	5.0808		6.2838	2.7980	6.4121	1.3872	6.9286	2.4177	4.6231	3.3972	4.9491	1.0832	7.0004	3.8827	7.2107	2.1434	8.0125	3.3978
C9	3.6684	4.6618	2.4167	5.9025	1.3916	7.0383	2.7980	6.2838		8.2955	2.4171	7.6614	1.3927	8.5680	2.1650	7.0518	3.8811	5.6661	1.0847	9.1872	3.3988	8.1570	2.1519	9.6236
C10	4.6618	3.6684	5.9025	2.4167	7.0383	1.3916	6.2838	2.7980	8.2955		7.6614	2.4171	8.5680	1.3927	7.0518	2.1650	5.6661	3.8811	9.1872	1.0847	8.1570	3.3988	9.6236	2.1519
C11	3.7351	4.1186	2.4090	5.5318	2.7847	6.2805	1.3872	6.4121	2.4171	7.6614		7.7630	1.3981	8.3139	3.8690	5.9304	2.1604	6.1825	3.4017	8.3507	1.0851	8.5226	2.1552	9.3981
C12	4.1186	3.7351	5.5318	2.4090	6.2805	2.7847	6.4121	1.3872	7.6614	2.4171	7.7630		8.3139	1.3981	5.9304	3.8690	6.1825	2.1604	8.3507	3.4017	8.5226	1.0851	9.3981	2.1552
C13	4.1963	4.9109	2.7859	6.2813	2.4094	7.2253	2.4177	6.9286	1.3927	8.5680	1.3981	8.3139		9.0491	3.4023	7.0267	3.4083	6.4874	2.1530	9.3532	2.1543	8.9433	1.0850	10.1294
C14	4.9109	4.1963	6.2813	2.7859	7.2253	2.4094	6.9286	2.4177	8.5680	1.3927	8.3139	1.3981	9.0491		7.0267	3.4023	6.4874	3.4083	9.3532	2.1530	8.9433	2.1543	10.1294	1.0850
H15	2.5421	3.7850	2.1385	4.6589	1.0847	5.9914	3.3972	4.6231	2.1650	7.0518	3.8690	5.9304	3.4023	7.0267		6.3256	4.2773	3.8040	2.4990	8.0582	4.9541	6.2565	4.3037	8.0202
H16	3.7850	2.5421	4.6589	2.1385	5.9914	1.0847	4.6231	3.3972	7.0518	2.1650	5.9304	3.8690	7.0267	3.4023	6.3256		3.8040	4.2773	8.0582	2.4990	6.2565	4.9541	8.0202	4.3037
H17	2.7361	2.4607	2.1474	3.7974	3.3990	4.2747	1.0832	4.9491	3.8811	5.6661	2.1604	6.1825	3.4083	6.4874	4.2773	3.8040		5.0516	4.9657	6.2669	2.4910	7.0876	4.3041	7.5546
H18	2.4607	2.7361	3.7974	2.1474	4.2747	3.3990	4.9491	1.0832	5.6661	3.8811	6.1825	2.1604	6.4874	3.4083	3.8040	4.2773	5.0516		6.2669	4.9657	7.0876	2.4910	7.5546	4.3041
H19	4.5259	5.6100	3.3995	6.7742	2.1497	7.9762	3.8827	7.0004	1.0847	9.1872	3.4017	8.3507	2.1530	9.3532	2.4990	8.0582	4.9657	6.2669		10.1167	4.2961	8.7406	2.4816	10.3852
H20	5.6100	4.5259	6.7742	3.3995	7.9762	2.1497	7.0004	3.8827	9.1872	1.0847	8.3507	3.4017	9.3532	2.1530	8.0582	2.4990	6.2669	4.9657	10.1167		8.7406	4.2961	10.3852	2.4816
H21	4.6271	4.8013	3.3934	6.1998	3.8698	6.7655	2.1434	7.2107	3.3988	8.1570	1.0851	8.5226	2.1543	8.9433	4.9541	6.2565	2.4910	7.0876	4.2961	8.7406		9.3467	2.4789	10.0187
H22	4.8013	4.6271	6.1998	3.3934	6.7655	3.8698	7.2107	2.1434	8.1570	3.3988	8.5226	1.0851	8.9433	2.1543	6.2565	4.9541	7.0876	2.4910	8.7406	4.2961	9.3467		10.0187	2.4789
H23	5.2810	5.9775	3.8708	7.3571	3.3935	8.2698	3.3978	8.0125	2.1519	9.6236	2.1552	9.3981	1.0850	10.1294	4.3037	8.0202	4.3041	7.5546	2.4816	10.3852	2.4789	10.0187		11.2105
H24	5.9775	5.2810	7.3571	3.8708	8.2698	3.3935	8.0125	3.3978	9.6236	2.1519	9.3981	2.1552	10.1294	1.0850	8.0202	4.3037	7.5546	4.3041	10.3852	2.4816	10.0187	2.4789	11.2105

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.002	N1	C3	C5	115.454
N1	C3	C7	124.474	N2	N1	C3	115.002
N2	C4	C6	115.454	N2	C4	C8	124.474
C3	C5	C9	120.121	C3	C5	H15	118.451
C3	C7	C11	119.485	C3	C7	H17	119.022
C4	C6	C10	120.121	C4	C6	H16	118.451
C4	C8	C12	119.485	C4	C8	H18	119.022
C5	C3	C7	120.072	C5	C9	C13	119.846
C5	C9	H19	119.971	C6	C4	C8	120.072
C6	C10	C14	119.846	C6	C10	H20	119.971
C7	C11	C13	120.459	C7	C11	H21	119.718
C8	C12	C14	120.459	C8	C12	H22	119.718
C9	C5	H15	121.428	C9	C13	C11	120.018
C9	C13	H23	120.064	C10	C6	H16	121.428
C10	C14	C12	120.018	C10	C14	H24	120.064
C11	C7	H17	121.493	C11	C13	H23	119.918
C12	C8	H18	121.493	C12	C14	H24	119.918
C13	C9	H19	120.184	C13	C11	H21	119.822
C14	C10	H20	120.184	C14	C12	H22	119.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	0.067
2	N	0.067
3	C	-1.160
4	C	-1.160
5	C	0.492
6	C	0.492
7	C	0.549
8	C	0.549
9	C	-0.327
10	C	-0.327
11	C	-0.398
12	C	-0.398
13	C	-0.057
14	C	-0.057
15	H	0.164
16	H	0.164
17	H	0.180
18	H	0.180
19	H	0.164
20	H	0.164
21	H	0.165
22	H	0.165
23	H	0.162
24	H	0.162

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	-66.255	5.022	0.000
y	5.022	-68.792	0.000
z	0.000	0.000	-87.596

Traceless
	x	y	z
x	11.939	5.022	0.000
y	5.022	8.133	0.000
z	0.000	0.000	-20.072

Polar
3z²-r²	-40.144
x²-y²	2.537
xy	5.022
xz	0.000
yz	0.000

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

	x	y	z
x	35.666	10.765	0.000
y	10.765	31.426	0.000
z	0.000	0.000	11.685

<r²> (average value of r²) Å²

<r²>	1092.661
(<r²>)^1/2	33.055

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)