CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-569.376393
Energy at 298.15K	-569.388145
HF Energy	-569.376393
Nuclear repulsion energy	748.736039

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3250	3124	0.00
2	A_g	3237	3111	0.00
3	A_g	3224	3099	0.00
4	A_g	3213	3088	0.00
5	A_g	3202	3077	0.00
6	A_g	1639	1575	0.00
7	A_g	1623	1560	0.00
8	A_g	1531	1472	0.00
9	A_g	1512	1454	0.00
10	A_g	1395	1341	0.00
11	A_g	1358	1306	0.00
12	A_g	1352	1300	0.00
13	A_g	1230	1183	0.00
14	A_g	1227	1179	0.00
15	A_g	1156	1111	0.00
16	A_g	1113	1070	0.00
17	A_g	1055	1014	0.00
18	A_g	1037	997	0.00
19	A_g	930	894	0.00
20	A_g	702	674	0.00
21	A_g	649	624	0.00
22	A_g	306	294	0.00
23	A_g	221	212	0.00
24	A_u	1065	1024	5.93
25	A_u	1038	998	0.02
26	A_u	998	959	16.03
27	A_u	889	855	0.00
28	A_u	832	800	57.11
29	A_u	734	705	137.26
30	A_u	573	551	20.00
31	A_u	432	415	0.00
32	A_u	313	301	0.71
33	A_u	66	63	1.70
34	A_u	39	37	0.08
35	B_g	1064	1022	0.00
36	B_g	1038	998	0.00
37	B_g	991	953	0.00
38	B_g	890	856	0.00
39	B_g	812	781	0.00
40	B_g	731	703	0.00
41	B_g	511	491	0.00
42	B_g	436	419	0.00
43	B_g	278	267	0.00
44	B_g	133	128	0.00
45	B_u	3250	3124	8.80
46	B_u	3237	3111	17.87
47	B_u	3224	3099	32.62
48	B_u	3213	3088	15.69
49	B_u	3202	3077	1.64
50	B_u	1639	1576	2.18
51	B_u	1620	1557	7.41
52	B_u	1536	1476	26.59
53	B_u	1506	1447	18.63
54	B_u	1374	1321	5.34
55	B_u	1353	1301	5.84
56	B_u	1254	1205	6.22
57	B_u	1227	1179	0.19
58	B_u	1200	1153	54.05
59	B_u	1117	1073	17.18
60	B_u	1053	1012	18.87
61	B_u	1037	997	0.38
62	B_u	840	807	0.67
63	B_u	654	628	0.40
64	B_u	560	538	8.46
65	B_u	530	510	24.18
66	B_u	83	79	1.76

Unscaled Zero Point Vibrational Energy (zpe) 42363.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 40719.3 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 B3PW91/3-21G

A	B	C
0.09118	0.00971	0.00878

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.017	0.644
N2	0.017	-0.644
C3	1.268	1.259
C4	-1.268	-1.259
C5	1.275	2.657
C6	-1.275	-2.657
C7	2.481	0.556
C8	-2.481	-0.556
C9	2.481	3.353
C10	-2.481	-3.353
C11	3.683	1.250
C12	-3.683	-1.250
C13	3.687	2.651
C14	-3.687	-2.651
H15	0.321	3.172
H16	-0.321	-3.172
H17	2.443	-0.526
H18	-2.443	0.526
H19	2.482	4.437
H20	-2.482	-4.437
H21	4.622	0.706
H22	-4.622	-0.706
H23	4.629	3.190
H24	-4.629	-3.190

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		1.2886	1.4244	2.2773	2.3922	3.5331	2.4995	2.7408	3.6847	4.6954	3.7497	4.1269	4.2129	4.9323	2.5504	3.8282	2.7238	2.4287	4.5421	5.6475	4.6395	4.7990	5.2975	5.9973
N2	1.2886		2.2773	1.4244	3.5331	2.3922	2.7408	2.4995	4.6954	3.6847	4.1269	3.7497	4.9323	4.2129	3.8282	2.5504	2.4287	2.7238	5.6475	4.5421	4.7990	4.6395	5.9973	5.2975
C3	1.4244	2.2773		3.5734	1.3988	4.6694	1.4018	4.1652	2.4200	5.9432	2.4154	5.5508	2.7912	6.3119	2.1348	4.7071	2.1365	3.7825	3.4023	6.8193	3.3993	6.2092	3.8761	7.3866
C4	2.2773	1.4244	3.5734		4.6694	1.3988	4.1652	1.4018	5.9432	2.4200	5.5508	2.4154	6.3119	2.7912	4.7071	2.1348	3.7825	2.1365	6.8193	3.4023	6.2092	3.3993	7.3866	3.8761
C5	2.3922	3.5331	1.3988	4.6694		5.8949	2.4229	4.9431	1.3922	7.0873	2.7895	6.3131	2.4126	7.2664	1.0837	6.0441	3.3908	4.2855	2.1502	8.0278	3.8745	6.7888	3.3960	8.3092
C6	3.5331	2.3922	4.6694	1.3988	5.8949		4.9431	2.4229	7.0873	1.3922	6.3131	2.7895	7.2664	2.4126	6.0441	1.0837	4.2855	3.3908	8.0278	2.1502	6.7888	3.8745	8.3092	3.3960
C7	2.4995	2.7408	1.4018	4.1652	2.4229	4.9431		5.0852	2.7967	6.3168	1.3883	6.4236	2.4171	6.9522	3.3924	4.6638	1.0826	4.9239	3.8812	7.0399	2.1463	7.2144	3.3983	8.0363
C8	2.7408	2.4995	4.1652	1.4018	4.9431	2.4229	5.0852		6.3168	2.7967	6.4236	1.3883	6.9522	2.4171	4.6638	3.3924	4.9239	1.0826	7.0399	3.8812	7.2144	2.1463	8.0363	3.3983
C9	3.6847	4.6954	2.4200	5.9432	1.3922	7.0873	2.7967	6.3168		8.3419	2.4221	7.6933	1.3959	8.6076	2.1674	7.1011	3.8788	5.6776	1.0845	9.2364	3.4043	8.1810	2.1541	9.6620
C10	4.6954	3.6847	5.9432	2.4200	7.0873	1.3922	6.3168	2.7967	8.3419		7.6933	2.4221	8.6076	1.3959	7.1011	2.1674	5.6776	3.8788	9.2364	1.0845	8.1810	3.4043	9.6620	2.1541
C11	3.7497	4.1269	2.4154	5.5508	2.7895	6.3131	1.3883	6.4236	2.4221	7.6933		7.7796	1.4004	8.3394	3.8728	5.9659	2.1664	6.1689	3.4062	8.3877	1.0850	8.5328	2.1576	9.4237
C12	4.1269	3.7497	5.5508	2.4154	6.3131	2.7895	6.4236	1.3883	7.6933	2.4221	7.7796		8.3394	1.4004	5.9659	3.8728	6.1689	2.1664	8.3877	3.4062	8.5328	1.0850	9.4237	2.1576
C13	4.2129	4.9323	2.7912	6.3119	2.4126	7.2664	2.4171	6.9522	1.3959	8.6076	1.4004	8.3394		9.0825	3.4065	7.0691	3.4115	6.4880	2.1556	9.3965	2.1575	8.9619	1.0849	10.1622
C14	4.9323	4.2129	6.3119	2.7912	7.2664	2.4126	6.9522	2.4171	8.6076	1.3959	8.3394	1.4004	9.0825		7.0691	3.4065	6.4880	3.4115	9.3965	2.1556	8.9619	2.1575	10.1622	1.0849
H15	2.5504	3.8282	2.1348	4.7071	1.0837	6.0441	3.3924	4.6638	2.1674	7.1011	3.8728	5.9659	3.4065	7.0691		6.3765	4.2633	3.8265	2.5036	8.1090	4.9577	6.2830	4.3078	8.0606
H16	3.8282	2.5504	4.7071	2.1348	6.0441	1.0837	4.6638	3.3924	7.1011	2.1674	5.9659	3.8728	7.0691	3.4065	6.3765		3.8265	4.2633	8.1090	2.5036	6.2830	4.9577	8.0606	4.3078
H17	2.7238	2.4287	2.1365	3.7825	3.3908	4.2855	1.0826	4.9239	3.8788	5.6776	2.1664	6.1689	3.4115	6.4880	4.2633	3.8265		4.9974	4.9632	6.2887	2.5034	7.0672	4.3108	7.5568
H18	2.4287	2.7238	3.7825	2.1365	4.2855	3.3908	4.9239	1.0826	5.6776	3.8788	6.1689	2.1664	6.4880	3.4115	3.8265	4.2633	4.9974		6.2887	4.9632	7.0672	2.5034	7.5568	4.3108
H19	4.5421	5.6475	3.4023	6.8193	2.1502	8.0278	3.8812	7.0399	1.0845	9.2364	3.4062	8.3877	2.1556	9.3965	2.5036	8.1090	4.9632	6.2887		10.1680	4.3017	8.7701	2.4836	10.4272
H20	5.6475	4.5421	6.8193	3.4023	8.0278	2.1502	7.0399	3.8812	9.2364	1.0845	8.3877	3.4062	9.3965	2.1556	8.1090	2.5036	6.2887	4.9632	10.1680		8.7701	4.3017	10.4272	2.4836
H21	4.6395	4.7990	3.3993	6.2092	3.8745	6.7888	2.1463	7.2144	3.4043	8.1810	1.0850	8.5328	2.1575	8.9619	4.9577	6.2830	2.5034	7.0672	4.3017	8.7701		9.3515	2.4835	10.0378
H22	4.7990	4.6395	6.2092	3.3993	6.7888	3.8745	7.2144	2.1463	8.1810	3.4043	8.5328	1.0850	8.9619	2.1575	6.2830	4.9577	7.0672	2.5034	8.7701	4.3017	9.3515		10.0378	2.4835
H23	5.2975	5.9973	3.8761	7.3866	3.3960	8.3092	3.3983	8.0363	2.1541	9.6620	2.1576	9.4237	1.0849	10.1622	4.3078	8.0606	4.3108	7.5568	2.4836	10.4272	2.4835	10.0378		11.2429
H24	5.9973	5.2975	7.3866	3.8761	8.3092	3.3960	8.0363	3.3983	9.6620	2.1541	9.4237	2.1576	10.1622	1.0849	8.0606	4.3078	7.5568	4.3108	10.4272	2.4836	10.0378	2.4835	11.2429

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.055	N1	C3	C5	115.843
N1	C3	C7	124.357	N2	N1	C3	114.055
N2	C4	C6	115.843	N2	C4	C8	124.357
C3	C5	C9	120.243	C3	C5	H15	118.067
C3	C7	C11	119.923	C3	C7	H17	118.056
C4	C6	C10	120.243	C4	C6	H16	118.067
C4	C8	C12	119.923	C4	C8	H18	118.056
C5	C3	C7	119.800	C5	C9	C13	119.836
C5	C9	H19	119.986	C6	C4	C8	119.800
C6	C10	C14	119.836	C6	C10	H20	119.986
C7	C11	C13	120.161	C7	C11	H21	119.906
C8	C12	C14	120.161	C8	C12	H22	119.906
C9	C5	H15	121.691	C9	C13	C11	120.036
C9	C13	H23	120.006	C10	C6	H16	121.691
C10	C14	C12	120.036	C10	C14	H24	120.006
C11	C7	H17	122.021	C11	C13	H23	119.958
C12	C8	H18	122.021	C12	C14	H24	119.958
C13	C9	H19	120.178	C13	C11	H21	119.933
C14	C10	H20	120.178	C14	C12	H22	119.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.350
2	N	-0.350
3	C	0.217
4	C	0.217
5	C	-0.181
6	C	-0.181
7	C	-0.181
8	C	-0.181
9	C	-0.224
10	C	-0.224
11	C	-0.225
12	C	-0.225
13	C	-0.206
14	C	-0.206
15	H	0.234
16	H	0.234
17	H	0.245
18	H	0.245
19	H	0.223
20	H	0.223
21	H	0.224
22	H	0.224
23	H	0.223
24	H	0.223

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	-64.287	5.489	0.000
y	5.489	-66.715	0.000
z	0.000	0.000	-87.917

Traceless
	x	y	z
x	13.029	5.489	0.000
y	5.489	9.387	0.000
z	0.000	0.000	-22.416

Polar
3z²-r²	-44.832
x²-y²	2.428
xy	5.489
xz	0.000
yz	0.000

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

	x	y	z
x	32.392	10.861	0.000
y	10.861	28.566	0.000
z	0.000	0.000	4.937

<r²> (average value of r²) Å²

<r²>	1100.764
(<r²>)^1/2	33.178

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)