CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-572.733683
Energy at 298.15K	-572.745154
HF Energy	-572.733683
Nuclear repulsion energy	753.233667

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3094	0.00
2	A_g	3229	3081	0.00
3	A_g	3218	3072	0.00
4	A_g	3207	3061	0.00
5	A_g	3196	3051	0.00
6	A_g	1681	1604	0.00
7	A_g	1663	1587	0.00
8	A_g	1596	1523	0.00
9	A_g	1526	1456	0.00
10	A_g	1501	1433	0.00
11	A_g	1385	1322	0.00
12	A_g	1350	1288	0.00
13	A_g	1227	1171	0.00
14	A_g	1189	1135	0.00
15	A_g	1180	1126	0.00
16	A_g	1106	1056	0.00
17	A_g	1054	1006	0.00
18	A_g	1024	977	0.00
19	A_g	949	906	0.00
20	A_g	687	655	0.00
21	A_g	627	599	0.00
22	A_g	309	295	0.00
23	A_g	226	216	0.00
24	A_u	1016	970	1.56
25	A_u	995	949	0.00
26	A_u	961	918	10.29
27	A_u	865	825	0.02
28	A_u	806	769	67.82
29	A_u	709	677	98.14
30	A_u	563	537	17.37
31	A_u	419	400	0.01
32	A_u	310	296	0.53
33	A_u	65	62	1.57
34	A_u	20	19	0.02
35	B_g	1016	969	0.00
36	B_g	995	950	0.00
37	B_g	956	913	0.00
38	B_g	866	827	0.00
39	B_g	786	750	0.00
40	B_g	704	672	0.00
41	B_g	493	470	0.00
42	B_g	423	404	0.00
43	B_g	259	247	0.00
44	B_g	104	99	0.00
45	B_u	3242	3094	10.63
46	B_u	3228	3081	41.40
47	B_u	3218	3072	56.06
48	B_u	3207	3061	25.58
49	B_u	3196	3051	2.21
50	B_u	1674	1597	2.88
51	B_u	1656	1581	5.13
52	B_u	1538	1468	13.99
53	B_u	1502	1433	15.52
54	B_u	1382	1319	8.92
55	B_u	1343	1282	1.81
56	B_u	1280	1222	26.13
57	B_u	1189	1135	0.32
58	B_u	1184	1130	29.21
59	B_u	1111	1060	16.83
60	B_u	1053	1005	15.36
61	B_u	1023	976	3.35
62	B_u	849	810	0.77
63	B_u	634	605	0.66
64	B_u	549	524	5.52
65	B_u	534	509	26.01
66	B_u	86	82	1.90

Unscaled Zero Point Vibrational Energy (zpe) 42189.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 40266.1 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 mPW1PW91/6-311G*

A	B	C
0.09202	0.00985	0.00889

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.003	0.623
N2	0.003	-0.623
C3	1.273	1.226
C4	-1.273	-1.226
C5	1.279	2.620
C6	-1.279	-2.620
C7	2.481	0.523
C8	-2.481	-0.523
C9	2.481	3.313
C10	-2.481	-3.313
C11	3.676	1.219
C12	-3.676	-1.219
C13	3.681	2.613
C14	-3.681	-2.613
H15	0.326	3.136
H16	-0.326	-3.136
H17	2.454	-0.559
H18	-2.454	0.559
H19	2.482	4.397
H20	-2.482	-4.397
H21	4.615	0.676
H22	-4.615	-0.676
H23	4.622	3.151
H24	-4.622	-3.151

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		1.2463	1.4113	2.2428	2.3728	3.4845	2.4864	2.7296	3.6615	4.6508	3.7277	4.1089	4.1875	4.8987	2.5342	3.7728	2.7272	2.4515	4.5187	5.5985	4.6190	4.7913	5.2715	5.9648
N2	1.2463		2.2428	1.4113	3.4845	2.3728	2.7296	2.4864	4.6508	3.6615	4.1089	3.7277	4.8987	4.1875	3.7728	2.5342	2.4515	2.7272	5.5985	4.5187	4.7913	4.6190	5.9648	5.2715
C3	1.4113	2.2428		3.5343	1.3936	4.6151	1.3981	4.1409	2.4114	5.8899	2.4038	5.5199	2.7792	6.2672	2.1316	4.6456	2.1407	3.7860	3.3936	6.7612	3.3876	6.1875	3.8635	7.3424
C4	2.2428	1.4113	3.5343		4.6151	1.3936	4.1409	1.3981	5.8899	2.4114	5.5199	2.4038	6.2672	2.7792	4.6456	2.1316	3.7860	2.1407	6.7612	3.3936	6.1875	3.3876	7.3424	3.8635
C5	2.3728	3.4845	1.3936	4.6151		5.8302	2.4171	4.9000	1.3877	7.0235	2.7769	6.2679	2.4022	7.2098	1.0837	5.9750	3.3891	4.2639	2.1462	7.9608	3.8613	6.7529	3.3856	8.2538
C6	3.4845	2.3728	4.6151	1.3936	5.8302		4.9000	2.4171	7.0235	1.3877	6.2679	2.7769	7.2098	2.4022	5.9750	1.0837	4.2639	3.3891	7.9608	2.1462	6.7529	3.8613	8.2538	3.3856
C7	2.4864	2.7296	1.3981	4.1409	2.4171	4.9000		5.0708	2.7901	6.2715	1.3833	6.3988	2.4104	6.9139	3.3871	4.6113	1.0821	4.9352	3.8742	6.9880	2.1398	7.1968	3.3903	7.9971
C8	2.7296	2.4864	4.1409	1.3981	4.9000	2.4171	5.0708		6.2715	2.7901	6.3988	1.3833	6.9139	2.4104	4.6113	3.3871	4.9352	1.0821	6.9880	3.8742	7.1968	2.1398	7.9971	3.3903
C9	3.6615	4.6508	2.4114	5.8899	1.3877	7.0235	2.7901	6.2715		8.2777	2.4113	7.6451	1.3890	8.5491	2.1623	7.0331	3.8720	5.6514	1.0841	9.1690	3.3923	8.1405	2.1476	9.6042
C10	4.6508	3.6615	5.8899	2.4114	7.0235	1.3877	6.2715	2.7901	8.2777		7.6451	2.4113	8.5491	1.3890	7.0331	2.1623	5.6514	3.8720	9.1690	1.0841	8.1405	3.3923	9.6042	2.1476
C11	3.7277	4.1089	2.4038	5.5199	2.7769	6.2679	1.3833	6.3988	2.4113	7.6451		7.7463	1.3945	8.2954	3.8602	5.9145	2.1574	6.1659	3.3952	8.3343	1.0844	8.5054	2.1515	9.3790
C12	4.1089	3.7277	5.5199	2.4038	6.2679	2.7769	6.3988	1.3833	7.6451	2.4113	7.7463		8.2954	1.3945	5.9145	3.8602	6.1659	2.1574	8.3343	3.3952	8.5054	1.0844	9.3790	2.1515
C13	4.1875	4.8987	2.7792	6.2672	2.4022	7.2098	2.4104	6.9139	1.3890	8.5491	1.3945	8.2954		9.0284	3.3954	7.0076	3.4012	6.4698	2.1492	9.3339	2.1507	8.9245	1.0843	10.1080
C14	4.8987	4.1875	6.2672	2.7792	7.2098	2.4022	6.9139	2.4104	8.5491	1.3890	8.2954	1.3945	9.0284		7.0076	3.3954	6.4698	3.4012	9.3339	2.1492	8.9245	2.1507	10.1080	1.0843
H15	2.5342	3.7728	2.1316	4.6456	1.0837	5.9750	3.3871	4.6113	2.1623	7.0331	3.8602	5.9145	3.3954	7.0076		6.3055	4.2640	3.7906	2.4977	8.0391	4.9446	6.2407	4.2965	8.0007
H16	3.7728	2.5342	4.6456	2.1316	5.9750	1.0837	4.6113	3.3871	7.0331	2.1623	5.9145	3.8602	7.0076	3.3954	6.3055		3.7906	4.2640	8.0391	2.4977	6.2407	4.9446	8.0007	4.2965
H17	2.7272	2.4515	2.1407	3.7860	3.3891	4.2639	1.0821	4.9352	3.8720	5.6514	2.1574	6.1659	3.4012	6.4698	4.2640	3.7906		5.0340	4.9560	6.2525	2.4892	7.0704	4.2972	7.5363
H18	2.4515	2.7272	3.7860	2.1407	4.2639	3.3891	4.9352	1.0821	5.6514	3.8720	6.1659	2.1574	6.4698	3.4012	3.7906	4.2640	5.0340		6.2525	4.9560	7.0704	2.4892	7.5363	4.2972
H19	4.5187	5.5985	3.3936	6.7612	2.1462	7.9608	3.8742	6.9880	1.0841	9.1690	3.3952	8.3343	2.1492	9.3339	2.4977	8.0391	4.9560	6.2525		10.0980	4.2890	8.7238	2.4767	10.3655
H20	5.5985	4.5187	6.7612	3.3936	7.9608	2.1462	6.9880	3.8742	9.1690	1.0841	8.3343	3.3952	9.3339	2.1492	8.0391	2.4977	6.2525	4.9560	10.0980		8.7238	4.2890	10.3655	2.4767
H21	4.6190	4.7913	3.3876	6.1875	3.8613	6.7529	2.1398	7.1968	3.3923	8.1405	1.0844	8.5054	2.1507	8.9245	4.9446	6.2407	2.4892	7.0704	4.2890	8.7238		9.3291	2.4750	9.9991
H22	4.7913	4.6190	6.1875	3.3876	6.7529	3.8613	7.1968	2.1398	8.1405	3.3923	8.5054	1.0844	8.9245	2.1507	6.2407	4.9446	7.0704	2.4892	8.7238	4.2890	9.3291		9.9991	2.4750
H23	5.2715	5.9648	3.8635	7.3424	3.3856	8.2538	3.3903	7.9971	2.1476	9.6042	2.1515	9.3790	1.0843	10.1080	4.2965	8.0007	4.2972	7.5363	2.4767	10.3655	2.4750	9.9991		11.1885
H24	5.9648	5.2715	7.3424	3.8635	8.2538	3.3856	7.9971	3.3903	9.6042	2.1476	9.3790	2.1515	10.1080	1.0843	8.0007	4.2965	7.5363	4.2972	10.3655	2.4767	9.9991	2.4750	11.1885

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.973	N1	C3	C5	115.544
N1	C3	C7	124.505	N2	N1	C3	114.973
N2	C4	C6	115.544	N2	C4	C8	124.505
C3	C5	C9	120.220	C3	C5	H15	118.195
C3	C7	C11	119.587	C3	C7	H17	118.785
C4	C6	C10	120.220	C4	C6	H16	118.195
C4	C8	C12	119.587	C4	C8	H18	118.785
C5	C3	C7	119.951	C5	C9	C13	119.788
C5	C9	H19	120.018	C6	C4	C8	119.951
C6	C10	C14	119.788	C6	C10	H20	120.018
C7	C11	C13	120.395	C7	C11	H21	119.763
C8	C12	C14	120.395	C8	C12	H22	119.763
C9	C5	H15	121.584	C9	C13	C11	120.059
C9	C13	H23	120.020	C10	C6	H16	121.584
C10	C14	C12	120.059	C10	C14	H24	120.020
C11	C7	H17	121.628	C11	C13	H23	119.922
C12	C8	H18	121.628	C12	C14	H24	119.922
C13	C9	H19	120.194	C13	C11	H21	119.842
C14	C10	H20	120.194	C14	C12	H22	119.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.238
2	N	-0.238
3	C	0.126
4	C	0.126
5	C	-0.193
6	C	-0.193
7	C	-0.159
8	C	-0.159
9	C	-0.205
10	C	-0.205
11	C	-0.207
12	C	-0.207
13	C	-0.189
14	C	-0.189
15	H	0.215
16	H	0.215
17	H	0.228
18	H	0.228
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	-65.434	5.082	0.000
y	5.082	-68.042	0.000
z	0.000	0.000	-86.982

Traceless
	x	y	z
x	12.078	5.082	0.000
y	5.082	8.166	0.000
z	0.000	0.000	-20.244

Polar
3z²-r²	-40.489
x²-y²	2.608
xy	5.082
xz	0.000
yz	0.000

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

	x	y	z
x	34.208	10.603	0.000
y	10.603	30.019	0.000
z	0.000	0.000	8.459

<r²> (average value of r²) Å²

<r²>	1087.673
(<r²>)^1/2	32.980

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)