CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-568.781303
Energy at 298.15K	-568.792991
HF Energy	-568.347995
Nuclear repulsion energy	746.216410

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 B2PLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3257	3257	0.00
2	A_g	3241	3241	0.00
3	A_g	3230	3230	0.00
4	A_g	3219	3219	0.00
5	A_g	3208	3208	0.00
6	A_g	1623	1623	0.00
7	A_g	1611	1611	0.00
8	A_g	1536	1536	0.00
9	A_g	1516	1516	0.00
10	A_g	1395	1395	0.00
11	A_g	1335	1335	0.00
12	A_g	1289	1289	0.00
13	A_g	1235	1235	0.00
14	A_g	1232	1232	0.00
15	A_g	1145	1145	0.00
16	A_g	1112	1112	0.00
17	A_g	1057	1057	0.00
18	A_g	1031	1031	0.00
19	A_g	916	916	0.00
20	A_g	703	703	0.00
21	A_g	654	654	0.00
22	A_g	303	303	0.00
23	A_g	222	222	0.00
24	A_u	1035	1035	4.18
25	A_u	1015	1015	0.30
26	A_u	981	981	14.05
27	A_u	886	886	0.00
28	A_u	820	820	68.15
29	A_u	729	729	105.56
30	A_u	569	569	16.56
31	A_u	434	434	0.00
32	A_u	314	314	0.61
33	A_u	65	65	1.48
34	A_u	37	37	0.06
35	B_g	1035	1035	0.00
36	B_g	1015	1015	0.00
37	B_g	976	976	0.00
38	B_g	887	887	0.00
39	B_g	801	801	0.00
40	B_g	725	725	0.00
41	B_g	507	507	0.00
42	B_g	437	437	0.00
43	B_g	273	273	0.00
44	B_g	129	129	0.00
45	B_u	3257	3257	7.03
46	B_u	3241	3241	22.61
47	B_u	3230	3230	34.91
48	B_u	3219	3219	16.60
49	B_u	3208	3208	0.92
50	B_u	1623	1623	0.89
51	B_u	1609	1609	7.54
52	B_u	1539	1539	26.79
53	B_u	1511	1511	14.95
54	B_u	1384	1384	5.52
55	B_u	1331	1331	6.96
56	B_u	1248	1248	0.09
57	B_u	1235	1235	0.09
58	B_u	1193	1193	51.19
59	B_u	1116	1116	12.76
60	B_u	1055	1055	18.56
61	B_u	1034	1034	0.29
62	B_u	829	829	0.19
63	B_u	659	659	0.28
64	B_u	562	562	6.71
65	B_u	528	528	23.10
66	B_u	84	84	1.74

Unscaled Zero Point Vibrational Energy (zpe) 42216.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42216.9 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 B2PLYP/3-21G

A	B	C
0.09074	0.00963	0.00871

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.021	0.650
N2	0.021	-0.650
C3	1.277	1.269
C4	-1.277	-1.269
C5	1.281	2.669
C6	-1.281	-2.669
C7	2.490	0.563
C8	-2.490	-0.563
C9	2.490	3.367
C10	-2.490	-3.367
C11	3.696	1.260
C12	-3.696	-1.260
C13	3.700	2.663
C14	-3.700	-2.663
H15	0.328	3.182
H16	-0.328	-3.182
H17	2.453	-0.517
H18	-2.453	0.517
H19	2.491	4.449
H20	-2.491	-4.449
H21	4.633	0.717
H22	-4.633	-0.717
H23	4.640	3.202
H24	-4.640	-3.202

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		1.3009	1.4375	2.2931	2.4020	3.5501	2.5126	2.7509	3.6994	4.7151	3.7663	4.1414	4.2304	4.9510	2.5562	3.8448	2.7358	2.4359	4.5545	5.6662	4.6545	4.8105	5.3132	6.0139
N2	1.3009		2.2931	1.4375	3.5501	2.4020	2.7509	2.5126	4.7151	3.6994	4.1414	3.7663	4.9510	4.2304	3.8448	2.5562	2.4359	2.7358	5.6662	4.5545	4.8105	4.6545	6.0139	5.3132
C3	1.4375	2.2931		3.5996	1.4003	4.6951	1.4039	4.1884	2.4238	5.9729	2.4190	5.5782	2.7958	6.3423	2.1359	4.7315	2.1387	3.8048	3.4046	6.8476	3.4013	6.2344	3.8788	7.4151
C4	2.2931	1.4375	3.5996		4.6951	1.4003	4.1884	1.4039	5.9729	2.4238	5.5782	2.4190	6.3423	2.7958	4.7315	2.1359	3.8048	2.1387	6.8476	3.4046	6.2344	3.4013	7.4151	3.8788
C5	2.4020	3.5501	1.4003	4.6951		5.9205	2.4288	4.9661	1.3964	7.1168	2.7960	6.3402	2.4190	7.2964	1.0821	6.0684	3.3952	4.3094	2.1528	8.0557	3.8791	6.8145	3.4009	8.3373
C6	3.5501	2.4020	4.6951	1.4003	5.9205		4.9661	2.4288	7.1168	1.3964	6.3402	2.7960	7.2964	2.4190	6.0684	1.0821	4.3094	3.3952	8.0557	2.1528	6.8145	3.8791	8.3373	3.4009
C7	2.5126	2.7509	1.4039	4.1884	2.4288	4.9661		5.1058	2.8041	6.3438	1.3926	6.4486	2.4241	6.9801	3.3966	4.6870	1.0807	4.9435	3.8868	7.0661	2.1485	7.2372	3.4035	8.0624
C8	2.7509	2.5126	4.1884	1.4039	4.9661	2.4288	5.1058		6.3438	2.8041	6.4486	1.3926	6.9801	2.4241	4.6870	3.3966	4.9435	1.0807	7.0661	3.8868	7.2372	2.1485	8.0624	3.4035
C9	3.6994	4.7151	2.4238	5.9729	1.3964	7.1168	2.8041	6.3438		8.3752	2.4274	7.7246	1.3992	8.6416	2.1699	7.1298	3.8844	5.7057	1.0827	9.2683	3.4076	8.2109	2.1558	9.6941
C10	4.7151	3.6994	5.9729	2.4238	7.1168	1.3964	6.3438	2.8041	8.3752		7.7246	2.4274	8.6416	1.3992	7.1298	2.1699	5.7057	3.8844	9.2683	1.0827	8.2109	3.4076	9.6941	2.1558
C11	3.7663	4.1414	2.4190	5.5782	2.7960	6.3402	1.3926	6.4486	2.4274	7.7246		7.8089	1.4036	8.3715	3.8777	5.9936	2.1684	6.1935	3.4096	8.4182	1.0831	8.5601	2.1590	9.4541
C12	4.1414	3.7663	5.5782	2.4190	6.3402	2.7960	6.4486	1.3926	7.7246	2.4274	7.8089		8.3715	1.4036	5.9936	3.8777	6.1935	2.1684	8.4182	3.4096	8.5601	1.0831	9.4541	2.1590
C13	4.2304	4.9510	2.7958	6.3423	2.4190	7.2964	2.4241	6.9801	1.3992	8.6416	1.4036	8.3715		9.1173	3.4113	7.0990	3.4163	6.5164	2.1568	9.4294	2.1584	8.9924	1.0830	10.1951
C14	4.9510	4.2304	6.3423	2.7958	7.2964	2.4190	6.9801	2.4241	8.6416	1.3992	8.3715	1.4036	9.1173		7.0990	3.4113	6.5164	3.4163	9.4294	2.1568	8.9924	2.1584	10.1951	1.0830
H15	2.5562	3.8448	2.1359	4.7315	1.0821	6.0684	3.3966	4.6870	2.1699	7.1298	3.8777	5.9936	3.4113	7.0990		6.3985	4.2666	3.8520	2.5065	8.1357	4.9607	6.3103	4.3115	8.0890
H16	3.8448	2.5562	4.7315	2.1359	6.0684	1.0821	4.6870	3.3966	7.1298	2.1699	5.9936	3.8777	7.0990	3.4113	6.3985		3.8520	4.2666	8.1357	2.5065	6.3103	4.9607	8.0890	4.3115
H17	2.7358	2.4359	2.1387	3.8048	3.3952	4.3094	1.0807	4.9435	3.8844	5.7057	2.1684	6.1935	3.4163	6.5164	4.2666	3.8520		5.0143	4.9670	6.3169	2.5052	7.0890	4.3140	7.5837
H18	2.4359	2.7358	3.8048	2.1387	4.3094	3.3952	4.9435	1.0807	5.7057	3.8844	6.1935	2.1684	6.5164	3.4163	3.8520	4.2666	5.0143		6.3169	4.9670	7.0890	2.5052	7.5837	4.3140
H19	4.5545	5.6662	3.4046	6.8476	2.1528	8.0557	3.8868	7.0661	1.0827	9.2683	3.4096	8.4182	2.1568	9.4294	2.5065	8.1357	4.9670	6.3169		10.1983	4.3033	8.8002	2.4849	10.4584
H20	5.6662	4.5545	6.8476	3.4046	8.0557	2.1528	7.0661	3.8868	9.2683	1.0827	8.4182	3.4096	9.4294	2.1568	8.1357	2.5065	6.3169	4.9670	10.1983		8.8002	4.3033	10.4584	2.4849
H21	4.6545	4.8105	3.4013	6.2344	3.8791	6.8145	2.1485	7.2372	3.4076	8.2109	1.0831	8.5601	2.1584	8.9924	4.9607	6.3103	2.5052	7.0890	4.3033	8.8002		9.3764	2.4843	10.0667
H22	4.8105	4.6545	6.2344	3.4013	6.8145	3.8791	7.2372	2.1485	8.2109	3.4076	8.5601	1.0831	8.9924	2.1584	6.3103	4.9607	7.0890	2.5052	8.8002	4.3033	9.3764		10.0667	2.4843
H23	5.3132	6.0139	3.8788	7.4151	3.4009	8.3373	3.4035	8.0624	2.1558	9.6941	2.1590	9.4541	1.0830	10.1951	4.3115	8.0890	4.3140	7.5837	2.4849	10.4584	2.4843	10.0667		11.2739
H24	6.0139	5.3132	7.4151	3.8788	8.3373	3.4009	8.0624	3.4035	9.6941	2.1558	9.4541	2.1590	10.1951	1.0830	8.0890	4.3115	7.5837	4.3140	10.4584	2.4849	10.0667	2.4843	11.2739

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.640	N1	C3	C5	115.648
N1	C3	C7	124.325	N2	N1	C3	113.640
N2	C4	C6	115.648	N2	C4	C8	124.325
C3	C5	C9	120.148	C3	C5	H15	118.163
C3	C7	C11	119.770	C3	C7	H17	118.233
C4	C6	C10	120.148	C4	C6	H16	118.163
C4	C8	C12	119.770	C4	C8	H18	118.233
C5	C3	C7	120.027	C5	C9	C13	119.837
C5	C9	H19	120.015	C6	C4	C8	120.027
C6	C10	C14	119.837	C6	C10	H20	120.015
C7	C11	C13	120.206	C7	C11	H21	119.899
C8	C12	C14	120.206	C8	C12	H22	119.899
C9	C5	H15	121.689	C9	C13	C11	120.013
C9	C13	H23	120.028	C10	C6	H16	121.689
C10	C14	C12	120.013	C10	C14	H24	120.028
C11	C7	H17	121.997	C11	C13	H23	119.960
C12	C8	H18	121.997	C12	C14	H24	119.960
C13	C9	H19	120.148	C13	C11	H21	119.895
C14	C10	H20	120.148	C14	C12	H22	119.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.332
2	N	-0.332
3	C	0.211
4	C	0.211
5	C	-0.165
6	C	-0.165
7	C	-0.167
8	C	-0.167
9	C	-0.199
10	C	-0.199
11	C	-0.200
12	C	-0.200
13	C	-0.185
14	C	-0.185
15	H	0.211
16	H	0.211
17	H	0.223
18	H	0.223
19	H	0.201
20	H	0.201
21	H	0.201
22	H	0.201
23	H	0.200
24	H	0.200

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	-66.493	5.221	0.000
y	5.221	-68.727	0.000
z	0.000	0.000	-88.120

Traceless
	x	y	z
x	11.931	5.221	0.000
y	5.221	8.580	0.000
z	0.000	0.000	-20.510

Polar
3z²-r²	-41.021
x²-y²	2.234
xy	5.221
xz	0.000
yz	0.000

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

	x	y	z
x	30.666	9.577	0.000
y	9.577	27.463	0.000
z	0.000	0.000	4.819

<r²> (average value of r²) Å²

<r²>	1109.958
(<r²>)^1/2	33.316

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP/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: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)