CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-572.624501
Energy at 298.15K	-572.635923
HF Energy	-572.624501
Nuclear repulsion energy	752.121051

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	3092	0.00
2	A_g	3248	3080	0.00
3	A_g	3238	3071	0.00
4	A_g	3228	3061	0.00
5	A_g	3217	3051	0.00
6	A_g	1689	1602	0.00
7	A_g	1672	1586	0.00
8	A_g	1602	1519	0.00
9	A_g	1535	1455	0.00
10	A_g	1510	1432	0.00
11	A_g	1399	1327	0.00
12	A_g	1354	1284	0.00
13	A_g	1233	1169	0.00
14	A_g	1197	1135	0.00
15	A_g	1186	1125	0.00
16	A_g	1113	1055	0.00
17	A_g	1059	1005	0.00
18	A_g	1024	971	0.00
19	A_g	951	902	0.00
20	A_g	686	650	0.00
21	A_g	626	594	0.00
22	A_g	309	293	0.00
23	A_g	225	213	0.00
24	A_u	1016	963	0.99
25	A_u	996	944	0.03
26	A_u	961	911	9.68
27	A_u	869	824	0.00
28	A_u	805	764	66.52
29	A_u	710	673	69.17
30	A_u	564	535	10.11
31	A_u	419	398	0.02
32	A_u	310	294	0.72
33	A_u	65	61	1.35
34	A_u	25	24	0.03
35	B_g	1016	963	0.00
36	B_g	996	944	0.00
37	B_g	956	907	0.00
38	B_g	870	825	0.00
39	B_g	785	744	0.00
40	B_g	703	667	0.00
41	B_g	492	467	0.00
42	B_g	423	401	0.00
43	B_g	260	247	0.00
44	B_g	105	100	0.00
45	B_u	3260	3092	9.99
46	B_u	3248	3080	36.20
47	B_u	3238	3071	45.18
48	B_u	3228	3061	20.98
49	B_u	3217	3051	2.37
50	B_u	1684	1597	3.10
51	B_u	1666	1580	5.07
52	B_u	1547	1467	11.57
53	B_u	1511	1433	13.80
54	B_u	1396	1323	8.73
55	B_u	1347	1277	1.59
56	B_u	1287	1221	28.24
57	B_u	1196	1135	0.18
58	B_u	1191	1129	30.39
59	B_u	1117	1059	13.87
60	B_u	1059	1005	11.71
61	B_u	1023	970	3.50
62	B_u	850	806	0.65
63	B_u	633	600	0.71
64	B_u	547	519	5.41
65	B_u	534	506	25.96
66	B_u	85	80	1.81

Unscaled Zero Point Vibrational Energy (zpe) 42384.0 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 40192.7 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 mPW1PW91/6-31G*

A	B	C
0.09161	0.00983	0.00888

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.006	0.626
N2	0.006	-0.626
C3	1.273	1.227
C4	-1.273	-1.227
C5	1.279	2.623
C6	-1.279	-2.623
C7	2.483	0.521
C8	-2.483	-0.521
C9	2.483	3.317
C10	-2.483	-3.317
C11	3.681	1.218
C12	-3.681	-1.218
C13	3.685	2.615
C14	-3.685	-2.615
H15	0.325	3.140
H16	-0.325	-3.140
H17	2.455	-0.562
H18	-2.455	0.562
H19	2.484	4.402
H20	-2.484	-4.402
H21	4.621	0.675
H22	-4.621	-0.675
H23	4.628	3.153
H24	-4.628	-3.153

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		1.2529	1.4123	2.2450	2.3739	3.4899	2.4909	2.7304	3.6649	4.6570	3.7334	4.1122	4.1926	4.9041	2.5349	3.7797	2.7326	2.4504	4.5225	5.6061	4.6263	4.7951	5.2777	5.9711
N2	1.2529		2.2450	1.4123	3.4899	2.3739	2.7304	2.4909	4.6570	3.6649	4.1122	3.7334	4.9041	4.1926	3.7797	2.5349	2.4504	2.7326	5.6061	4.5225	4.7951	4.6263	5.9711	5.2777
C3	1.4123	2.2450		3.5354	1.3964	4.6184	1.4010	4.1427	2.4153	5.8949	2.4078	5.5241	2.7836	6.2725	2.1351	4.6495	2.1441	3.7866	3.3985	6.7673	3.3928	6.1927	3.8689	7.3487
C4	2.2450	1.4123	3.5354		4.6184	1.3964	4.1427	1.4010	5.8949	2.4153	5.5241	2.4078	6.2725	2.7836	4.6495	2.1351	3.7866	2.1441	6.7673	3.3985	6.1927	3.3928	7.3487	3.8689
C5	2.3739	3.4899	1.3964	4.6184		5.8361	2.4227	4.9027	1.3900	7.0308	2.7826	6.2731	2.4066	7.2168	1.0848	5.9817	3.3955	4.2647	2.1490	7.9692	3.8681	6.7586	3.3909	8.2616
C6	3.4899	2.3739	4.6184	1.3964	5.8361		4.9027	2.4227	7.0308	1.3900	6.2731	2.7826	7.2168	2.4066	5.9817	1.0848	4.2647	3.3955	7.9692	2.1490	6.7586	3.8681	8.2616	3.3909
C7	2.4909	2.7304	1.4010	4.1427	2.4227	4.9027		5.0745	2.7958	6.2764	1.3858	6.4046	2.4149	6.9200	3.3935	4.6137	1.0835	4.9384	3.8809	6.9936	2.1429	7.2037	3.3955	8.0043
C8	2.7304	2.4909	4.1427	1.4010	4.9027	2.4227	5.0745		6.2764	2.7958	6.4046	1.3858	6.9200	2.4149	4.6137	3.3935	4.9384	1.0835	6.9936	3.8809	7.2037	2.1429	8.0043	3.3955
C9	3.6649	4.6570	2.4153	5.8949	1.3900	7.0308	2.7958	6.2764		8.2867	2.4161	7.6525	1.3918	8.5581	2.1655	7.0408	3.8791	5.6545	1.0851	9.1790	3.3980	8.1485	2.1509	9.6141
C10	4.6570	3.6649	5.8949	2.4153	7.0308	1.3900	6.2764	2.7958	8.2867		7.6525	2.4161	8.5581	1.3918	7.0408	2.1655	5.6545	3.8791	9.1790	1.0851	8.1485	3.3980	9.6141	2.1509
C11	3.7334	4.1122	2.4078	5.5241	2.7826	6.2731	1.3858	6.4046	2.4161	7.6525		7.7542	1.3970	8.3040	3.8669	5.9193	2.1616	6.1707	3.4009	8.3424	1.0855	8.5145	2.1544	9.3886
C12	4.1122	3.7334	5.5241	2.4078	6.2731	2.7826	6.4046	1.3858	7.6525	2.4161	7.7542		8.3040	1.3970	5.9193	3.8669	6.1707	2.1616	8.3424	3.4009	8.5145	1.0855	9.3886	2.1544
C13	4.1926	4.9041	2.7836	6.2725	2.4066	7.2168	2.4149	6.9200	1.3918	8.5581	1.3970	8.3040		9.0381	3.4010	7.0145	3.4074	6.4745	2.1526	9.3438	2.1539	8.9339	1.0853	10.1187
C14	4.9041	4.1926	6.2725	2.7836	7.2168	2.4066	6.9200	2.4149	8.5581	1.3918	8.3040	1.3970	9.0381		7.0145	3.4010	6.4745	3.4074	9.3438	2.1526	8.9339	2.1539	10.1187	1.0853
H15	2.5349	3.7797	2.1351	4.6495	1.0848	5.9817	3.3935	4.6137	2.1655	7.0408	3.8669	5.9193	3.4010	7.0145		6.3130	4.2710	3.7910	2.5012	8.0478	4.9524	6.2459	4.3030	8.0084
H16	3.7797	2.5349	4.6495	2.1351	5.9817	1.0848	4.6137	3.3935	7.0408	2.1655	5.9193	3.8669	7.0145	3.4010	6.3130		3.7910	4.2710	8.0478	2.5012	6.2459	4.9524	8.0084	4.3030
H17	2.7326	2.4504	2.1441	3.7866	3.3955	4.2647	1.0835	4.9384	3.8791	5.6545	2.1616	6.1707	3.4074	6.4745	4.2710	3.7910		5.0371	4.9641	6.2562	2.4941	7.0765	4.3043	7.5420
H18	2.4504	2.7326	3.7866	2.1441	4.2647	3.3955	4.9384	1.0835	5.6545	3.8791	6.1707	2.1616	6.4745	3.4074	3.7910	4.2710	5.0371		6.2562	4.9641	7.0765	2.4941	7.5420	4.3043
H19	4.5225	5.6061	3.3985	6.7673	2.1490	7.9692	3.8809	6.9936	1.0851	9.1790	3.4009	8.3424	2.1526	9.3438	2.5012	8.0478	4.9641	6.2562		10.1091	4.2955	8.7324	2.4806	10.3762
H20	5.6061	4.5225	6.7673	3.3985	7.9692	2.1490	6.9936	3.8809	9.1790	1.0851	8.3424	3.4009	9.3438	2.1526	8.0478	2.5012	6.2562	4.9641	10.1091		8.7324	4.2955	10.3762	2.4806
H21	4.6263	4.7951	3.3928	6.1927	3.8681	6.7586	2.1429	7.2037	3.3980	8.1485	1.0855	8.5145	2.1539	8.9339	4.9524	6.2459	2.4941	7.0765	4.2955	8.7324		9.3392	2.4783	10.0096
H22	4.7951	4.6263	6.1927	3.3928	6.7586	3.8681	7.2037	2.1429	8.1485	3.3980	8.5145	1.0855	8.9339	2.1539	6.2459	4.9524	7.0765	2.4941	8.7324	4.2955	9.3392		10.0096	2.4783
H23	5.2777	5.9711	3.8689	7.3487	3.3909	8.2616	3.3955	8.0043	2.1509	9.6141	2.1544	9.3886	1.0853	10.1187	4.3030	8.0084	4.3043	7.5420	2.4806	10.3762	2.4783	10.0096		11.2003
H24	5.9711	5.2777	7.3487	3.8689	8.2616	3.3909	8.0043	3.3955	9.6141	2.1509	9.3886	2.1544	10.1187	1.0853	8.0084	4.3030	7.5420	4.3043	10.3762	2.4806	10.0096	2.4783	11.2003

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.646	N1	C3	C5	115.387
N1	C3	C7	124.608	N2	N1	C3	114.646
N2	C4	C6	115.387	N2	C4	C8	124.608
C3	C5	C9	120.180	C3	C5	H15	118.211
C3	C7	C11	119.541	C3	C7	H17	118.754
C4	C6	C10	120.180	C4	C6	H16	118.211
C4	C8	C12	119.541	C4	C8	H18	118.754
C5	C3	C7	120.005	C5	C9	C13	119.795
C5	C9	H19	120.003	C6	C4	C8	120.005
C6	C10	C14	119.795	C6	C10	H20	120.003
C7	C11	C13	120.403	C7	C11	H21	119.758
C8	C12	C14	120.403	C8	C12	H22	119.758
C9	C5	H15	121.609	C9	C13	C11	120.075
C9	C13	H23	120.019	C10	C6	H16	121.609
C10	C14	C12	120.075	C10	C14	H24	120.019
C11	C7	H17	121.705	C11	C13	H23	119.905
C12	C8	H18	121.705	C12	C14	H24	119.905
C13	C9	H19	120.202	C13	C11	H21	119.840
C14	C10	H20	120.202	C14	C12	H22	119.840

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.312
2	N	-0.312
3	C	0.251
4	C	0.251
5	C	-0.171
6	C	-0.171
7	C	-0.150
8	C	-0.150
9	C	-0.180
10	C	-0.180
11	C	-0.188
12	C	-0.188
13	C	-0.156
14	C	-0.156
15	H	0.183
16	H	0.183
17	H	0.197
18	H	0.197
19	H	0.176
20	H	0.176
21	H	0.176
22	H	0.176
23	H	0.174
24	H	0.174

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	-64.651	5.015	0.000
y	5.015	-67.190	0.000
z	0.000	0.000	-85.086

Traceless
	x	y	z
x	11.486	5.015	0.000
y	5.015	7.679	0.000
z	0.000	0.000	-19.165

Polar
3z²-r²	-38.331
x²-y²	2.538
xy	5.015
xz	0.000
yz	0.000

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

	x	y	z
x	33.364	10.621	0.000
y	10.621	29.176	0.000
z	0.000	0.000	6.710

<r²> (average value of r²) Å²

<r²>	1089.082
(<r²>)^1/2	33.001

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)