CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-572.539946
Energy at 298.15K	-572.551295
HF Energy	-572.539946
Nuclear repulsion energy	750.851098

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3100	0.00
2	A_g	3227	3087	0.00
3	A_g	3217	3078	0.00
4	A_g	3206	3068	0.00
5	A_g	3196	3058	0.00
6	A_g	1673	1600	0.00
7	A_g	1657	1585	0.00
8	A_g	1578	1509	0.00
9	A_g	1523	1457	0.00
10	A_g	1498	1433	0.00
11	A_g	1393	1332	0.00
12	A_g	1346	1288	0.00
13	A_g	1223	1170	0.00
14	A_g	1191	1139	0.00
15	A_g	1177	1126	0.00
16	A_g	1106	1058	0.00
17	A_g	1052	1007	0.00
18	A_g	1018	974	0.00
19	A_g	944	903	0.00
20	A_g	682	653	0.00
21	A_g	623	596	0.00
22	A_g	307	294	0.00
23	A_g	224	214	0.00
24	A_u	1007	964	1.04
25	A_u	987	944	0.05
26	A_u	953	912	9.45
27	A_u	863	825	0.01
28	A_u	800	765	64.74
29	A_u	705	674	67.36
30	A_u	560	536	9.45
31	A_u	416	398	0.01
32	A_u	308	294	0.73
33	A_u	64	61	1.33
34	A_u	26	24	0.04
35	B_g	1007	963	0.00
36	B_g	987	944	0.00
37	B_g	948	907	0.00
38	B_g	864	826	0.00
39	B_g	780	746	0.00
40	B_g	698	668	0.00
41	B_g	489	468	0.00
42	B_g	420	402	0.00
43	B_g	257	246	0.00
44	B_g	105	100	0.00
45	B_u	3241	3100	10.19
46	B_u	3227	3087	38.72
47	B_u	3217	3078	49.92
48	B_u	3206	3068	23.00
49	B_u	3196	3057	2.65
50	B_u	1668	1596	3.80
51	B_u	1651	1579	4.90
52	B_u	1536	1469	10.73
53	B_u	1501	1436	13.29
54	B_u	1389	1329	8.30
55	B_u	1339	1281	1.70
56	B_u	1275	1220	27.49
57	B_u	1191	1139	0.15
58	B_u	1184	1133	31.97
59	B_u	1110	1062	13.66
60	B_u	1052	1007	11.44
61	B_u	1017	973	3.64
62	B_u	844	807	0.65
63	B_u	630	602	0.68
64	B_u	544	521	6.01
65	B_u	531	508	25.42
66	B_u	85	81	1.82

Unscaled Zero Point Vibrational Energy (zpe) 42085.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 40262.7 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 B3PW91/6-31G*

A	B	C
0.09133	0.00979	0.00884

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.006	0.629
N2	0.006	-0.629
C3	1.274	1.230
C4	-1.274	-1.230
C5	1.280	2.629
C6	-1.280	-2.629
C7	2.487	0.524
C8	-2.487	-0.524
C9	2.487	3.323
C10	-2.487	-3.323
C11	3.686	1.222
C12	-3.686	-1.222
C13	3.691	2.621
C14	-3.691	-2.621
H15	0.326	3.148
H16	-0.326	-3.148
H17	2.459	-0.561
H18	-2.459	0.561
H19	2.488	4.410
H20	-2.488	-4.410
H21	4.627	0.678
H22	-4.627	-0.678
H23	4.635	3.160
H24	-4.635	-3.160

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		1.2571	1.4140	2.2498	2.3782	3.4979	2.4948	2.7354	3.6708	4.6660	3.7393	4.1192	4.1995	4.9131	2.5411	3.7900	2.7365	2.4537	4.5298	5.6168	4.6332	4.8022	5.2863	5.9817
N2	1.2571		2.2498	1.4140	3.4979	2.3782	2.7354	2.4948	4.6660	3.6708	4.1192	3.7393	4.9131	4.1995	3.7900	2.5411	2.4537	2.7365	5.6168	4.5298	4.8022	4.6332	5.9817	5.2863
C3	1.4140	2.2498		3.5414	1.3991	4.6276	1.4033	4.1495	2.4194	5.9054	2.4121	5.5328	2.7887	6.2832	2.1395	4.6609	2.1471	3.7921	3.4041	6.7794	3.3984	6.2016	3.8758	7.3610
C4	2.2498	1.4140	3.5414		4.6276	1.3991	4.1495	1.4033	5.9054	2.4194	5.5328	2.4121	6.2832	2.7887	4.6609	2.1395	3.7921	2.1471	6.7794	3.4041	6.2016	3.3984	7.3610	3.8758
C5	2.3782	3.4979	1.3991	4.6276		5.8483	2.4262	4.9123	1.3920	7.0442	2.7869	6.2844	2.4105	7.2302	1.0864	5.9960	3.4004	4.2729	2.1519	7.9842	3.8741	6.7698	3.3964	8.2765
C6	3.4979	2.3782	4.6276	1.3991	5.8483		4.9123	2.4262	7.0442	1.3920	6.2844	2.7869	7.2302	2.4105	5.9960	1.0864	4.2729	3.4004	7.9842	2.1519	6.7698	3.8741	8.2765	3.3964
C7	2.4948	2.7354	1.4033	4.1495	2.4262	4.9123		5.0826	2.7994	6.2878	1.3876	6.4148	2.4183	6.9320	3.3992	4.6252	1.0850	4.9455	3.8863	7.0065	2.1458	7.2145	3.4005	8.0180
C8	2.7354	2.4948	4.1495	1.4033	4.9123	2.4262	5.0826		6.2878	2.7994	6.4148	1.3876	6.9320	2.4183	4.6252	3.3992	4.9455	1.0850	7.0065	3.8863	7.2145	2.1458	8.0180	3.4005
C9	3.6708	4.6660	2.4194	5.9054	1.3920	7.0442	2.7994	6.2878		8.3014	2.4195	7.6656	1.3939	8.5731	2.1680	7.0560	3.8842	5.6647	1.0868	9.1953	3.4032	8.1617	2.1545	9.6307
C10	4.6660	3.6708	5.9054	2.4194	7.0442	1.3920	6.2878	2.7994	8.3014		7.6656	2.4195	8.5731	1.3939	7.0560	2.1680	5.6647	3.8842	9.1953	1.0868	8.1617	3.4032	9.6307	2.1545
C11	3.7393	4.1192	2.4121	5.5328	2.7869	6.2844	1.3876	6.4148	2.4195	7.6656		7.7665	1.3991	8.3178	3.8729	5.9322	2.1644	6.1801	3.4059	8.3569	1.0872	8.5273	2.1577	9.4042
C12	4.1192	3.7393	5.5328	2.4121	6.2844	2.7869	6.4148	1.3876	7.6656	2.4195	7.7665		8.3178	1.3991	5.9322	3.8729	6.1801	2.1644	8.3569	3.4059	8.5273	1.0872	9.4042	2.1577
C13	4.1995	4.9131	2.7887	6.2832	2.4105	7.2302	2.4183	6.9320	1.3939	8.5731	1.3991	8.3178		9.0537	3.4060	7.0296	3.4121	6.4855	2.1559	9.3603	2.1573	8.9481	1.0871	10.1360
C14	4.9131	4.1995	6.2832	2.7887	7.2302	2.4105	6.9320	2.4183	8.5731	1.3939	8.3178	1.3991	9.0537		7.0296	3.4060	6.4855	3.4121	9.3603	2.1559	8.9481	2.1573	10.1360	1.0871
H15	2.5411	3.7900	2.1395	4.6609	1.0864	5.9960	3.3992	4.6252	2.1680	7.0560	3.8729	5.9322	3.4060	7.0296		6.3295	4.2782	3.8009	2.5035	8.0648	4.9602	6.2582	4.3092	8.0248
H16	3.7900	2.5411	4.6609	2.1395	5.9960	1.0864	4.6252	3.3992	7.0560	2.1680	5.9322	3.8729	7.0296	3.4060	6.3295		3.8009	4.2782	8.0648	2.5035	6.2582	4.9602	8.0248	4.3092
H17	2.7365	2.4537	2.1471	3.7921	3.4004	4.2729	1.0850	4.9455	3.8842	5.6647	2.1644	6.1801	3.4121	6.4855	4.2782	3.8009		5.0436	4.9710	6.2678	2.4970	7.0867	4.3103	7.5548
H18	2.4537	2.7365	3.7921	2.1471	4.2729	3.4004	4.9455	1.0850	5.6647	3.8842	6.1801	2.1644	6.4855	3.4121	3.8009	4.2782	5.0436		6.2678	4.9710	7.0867	2.4970	7.5548	4.3103
H19	4.5298	5.6168	3.4041	6.7794	2.1519	7.9842	3.8863	7.0065	1.0868	9.1953	3.4059	8.3569	2.1559	9.3603	2.5035	8.0648	4.9710	6.2678		10.1270	4.3022	8.7468	2.4847	10.3942
H20	5.6168	4.5298	6.7794	3.4041	7.9842	2.1519	7.0065	3.8863	9.1953	1.0868	8.3569	3.4059	9.3603	2.1559	8.0648	2.5035	6.2678	4.9710	10.1270		8.7468	4.3022	10.3942	2.4847
H21	4.6332	4.8022	3.3984	6.2016	3.8741	6.7698	2.1458	7.2145	3.4032	8.1617	1.0872	8.5273	2.1573	8.9481	4.9602	6.2582	2.4970	7.0867	4.3022	8.7468		9.3528	2.4823	10.0255
H22	4.8022	4.6332	6.2016	3.3984	6.7698	3.8741	7.2145	2.1458	8.1617	3.4032	8.5273	1.0872	8.9481	2.1573	6.2582	4.9602	7.0867	2.4970	8.7468	4.3022	9.3528		10.0255	2.4823
H23	5.2863	5.9817	3.8758	7.3610	3.3964	8.2765	3.4005	8.0180	2.1545	9.6307	2.1577	9.4042	1.0871	10.1360	4.3092	8.0248	4.3103	7.5548	2.4847	10.3942	2.4823	10.0255		11.2192
H24	5.9817	5.2863	7.3610	3.8758	8.2765	3.3964	8.0180	3.4005	9.6307	2.1545	9.4042	2.1577	10.1360	1.0871	8.0248	4.3092	7.5548	4.3103	10.3942	2.4847	10.0255	2.4823	11.2192

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.634	N1	C3	C5	115.433
N1	C3	C7	124.627	N2	N1	C3	114.634
N2	C4	C6	115.433	N2	C4	C8	124.627
C3	C5	C9	120.188	C3	C5	H15	118.270
C3	C7	C11	119.592	C3	C7	H17	118.723
C4	C6	C10	120.188	C4	C6	H16	118.270
C4	C8	C12	119.592	C4	C8	H18	118.723
C5	C3	C7	119.941	C5	C9	C13	119.824
C5	C9	H19	119.985	C6	C4	C8	119.941
C6	C10	C14	119.824	C6	C10	H20	119.985
C7	C11	C13	120.402	C7	C11	H21	119.744
C8	C12	C14	120.402	C8	C12	H22	119.744
C9	C5	H15	121.542	C9	C13	C11	120.053
C9	C13	H23	120.040	C10	C6	H16	121.542
C10	C14	C12	120.053	C10	C14	H24	120.040
C11	C7	H17	121.684	C11	C13	H23	119.907
C12	C8	H18	121.684	C12	C14	H24	119.907
C13	C9	H19	120.192	C13	C11	H21	119.853
C14	C10	H20	120.192	C14	C12	H22	119.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.311
2	N	-0.311
3	C	0.257
4	C	0.257
5	C	-0.167
6	C	-0.167
7	C	-0.146
8	C	-0.146
9	C	-0.174
10	C	-0.174
11	C	-0.181
12	C	-0.181
13	C	-0.150
14	C	-0.150
15	H	0.177
16	H	0.177
17	H	0.190
18	H	0.190
19	H	0.169
20	H	0.169
21	H	0.170
22	H	0.170
23	H	0.168
24	H	0.168

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	-64.705	5.067	0.000
y	5.067	-67.266	0.000
z	0.000	0.000	-84.969

Traceless
	x	y	z
x	11.412	5.067	0.000
y	5.067	7.571	0.000
z	0.000	0.000	-18.983

Polar
3z²-r²	-37.967
x²-y²	2.561
xy	5.067
xz	0.000
yz	0.000

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

	x	y	z
x	34.024	11.000	0.000
y	11.000	29.620	0.000
z	0.000	0.000	6.717

<r²> (average value of r²) Å²

<r²>	1092.733
(<r²>)^1/2	33.057

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)