CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-572.563977
Energy at 298.15K
HF Energy	-572.563977
Nuclear repulsion energy	748.657993

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3161	3116	0.00
2	A_g	3147	3102	0.00
3	A_g	3137	3092	0.00
4	A_g	3126	3081	0.00
5	A_g	3116	3071	0.00
6	A_g	1601	1578	0.00
7	A_g	1584	1561	0.00
8	A_g	1492	1470	0.00
9	A_g	1468	1447	0.00
10	A_g	1425	1404	0.00
11	A_g	1348	1329	0.00
12	A_g	1313	1294	0.00
13	A_g	1184	1167	0.00
14	A_g	1166	1149	0.00
15	A_g	1127	1111	0.00
16	A_g	1078	1063	0.00
17	A_g	1021	1006	0.00
18	A_g	999	985	0.00
19	A_g	920	906	0.00
20	A_g	675	666	0.00
21	A_g	617	608	0.00
22	A_g	304	299	0.00
23	A_g	221	218	0.00
24	A_u	949	935	0.85
25	A_u	937	923	0.02
26	A_u	909	895	6.86
27	A_u	827	815	0.06
28	A_u	762	751	82.44
29	A_u	654	645	63.79
30	A_u	529	522	9.50
31	A_u	398	392	0.00
32	A_u	292	288	0.72
33	A_u	55	55	1.50
34	A_u	23i	22i	0.06
35	B_g	949	935	0.00
36	B_g	936	923	0.00
37	B_g	906	893	0.00
38	B_g	828	816	0.00
39	B_g	744	733	0.00
40	B_g	638	629	0.00
41	B_g	464	457	0.00
42	B_g	401	395	0.00
43	B_g	238	235	0.00
44	B_g	92	91	0.00
45	B_u	3161	3116	13.13
46	B_u	3147	3102	45.03
47	B_u	3137	3092	49.65
48	B_u	3126	3081	24.46
49	B_u	3116	3071	5.24
50	B_u	1597	1574	5.32
51	B_u	1580	1557	3.69
52	B_u	1483	1462	10.28
53	B_u	1455	1434	11.33
54	B_u	1346	1326	7.21
55	B_u	1309	1290	1.63
56	B_u	1222	1205	14.90
57	B_u	1166	1149	0.62
58	B_u	1153	1137	35.02
59	B_u	1082	1067	14.90
60	B_u	1021	1006	14.22
61	B_u	1000	985	2.88
62	B_u	823	811	0.64
63	B_u	623	614	0.57
64	B_u	542	534	5.96
65	B_u	522	515	25.38
66	B_u	83	81	1.98

Unscaled Zero Point Vibrational Energy (zpe) 40703.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 40117.1 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 B97D3/TZVP

A	B	C
0.09100	0.00972	0.00878

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.000	0.631
N2	0.000	-0.631
C3	1.286	1.230
C4	-1.286	-1.230
C5	1.294	2.633
C6	-1.294	-2.633
C7	2.502	0.523
C8	-2.502	-0.523
C9	2.502	3.328
C10	-2.502	-3.328
C11	3.703	1.223
C12	-3.703	-1.223
C13	3.709	2.624
C14	-3.709	-2.624
H15	0.340	3.154
H16	-0.340	-3.154
H17	2.477	-0.562
H18	-2.477	0.562
H19	2.504	4.415
H20	-2.504	-4.415
H21	4.645	0.679
H22	-4.645	-0.679
H23	4.653	3.163
H24	-4.653	-3.163

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		1.2615	1.4186	2.2618	2.3842	3.5112	2.5047	2.7553	3.6791	4.6831	3.7501	4.1408	4.2108	4.9346	2.5460	3.8000	2.7497	2.4782	4.5379	5.6330	4.6455	4.8261	5.2980	6.0040
N2	1.2615		2.2618	1.4186	3.5112	2.3842	2.7553	2.5047	4.6831	3.6791	4.1408	3.7501	4.9346	4.2108	3.8000	2.5460	2.4782	2.7497	5.6330	4.5379	4.8261	4.6455	6.0040	5.2980
C3	1.4186	2.2618		3.5588	1.4032	4.6455	1.4073	4.1739	2.4249	5.9265	2.4174	5.5589	2.7956	6.3089	2.1438	4.6758	2.1523	3.8219	3.4100	6.7994	3.4045	6.2304	3.8831	7.3875
C4	2.2618	1.4186	3.5588		4.6455	1.4032	4.1739	1.4073	5.9265	2.4249	5.5589	2.4174	6.3089	2.7956	4.6758	2.1438	3.8219	2.1523	6.7994	3.4100	6.2304	3.4045	7.3875	3.8831
C5	2.3842	3.5112	1.4032	4.6455		5.8681	2.4321	4.9368	1.3939	7.0672	2.7920	6.3115	2.4151	7.2574	1.0869	6.0135	3.4076	4.3025	2.1539	8.0065	3.8799	6.8000	3.4013	8.3048
C6	3.5112	2.3842	4.6455	1.4032	5.8681		4.9368	2.4321	7.0672	1.3939	6.3115	2.7920	7.2574	2.4151	6.0135	1.0869	4.3025	3.4076	8.0065	2.1539	6.8000	3.8799	8.3048	3.4013
C7	2.5047	2.7553	1.4073	4.1739	2.4321	4.9368		5.1127	2.8049	6.3146	1.3896	6.4461	2.4232	6.9630	3.4059	4.6472	1.0852	4.9798	3.8921	7.0319	2.1485	7.2477	3.4057	8.0493
C8	2.7553	2.5047	4.1739	1.4073	4.9368	2.4321	5.1127		6.3146	2.8049	6.4461	1.3896	6.9630	2.4232	4.6472	3.4059	4.9798	1.0852	7.0319	3.8921	7.2477	2.1485	8.0493	3.4057
C9	3.6791	4.6831	2.4249	5.9265	1.3939	7.0672	2.8049	6.3146		8.3272	2.4236	7.6949	1.3965	8.6027	2.1697	7.0775	3.8899	5.6962	1.0873	9.2204	3.4073	8.1938	2.1574	9.6611
C10	4.6831	3.6791	5.9265	2.4249	7.0672	1.3939	6.3146	2.8049	8.3272		7.6949	2.4236	8.6027	1.3965	7.0775	2.1697	5.6962	3.8899	9.2204	1.0873	8.1938	3.4073	9.6611	2.1574
C11	3.7501	4.1408	2.4174	5.5589	2.7920	6.3115	1.3896	6.4461	2.4236	7.6949		7.7991	1.4019	8.3506	3.8785	5.9579	2.1648	6.2155	3.4102	8.3852	1.0878	8.5619	2.1609	9.4374
C12	4.1408	3.7501	5.5589	2.4174	6.3115	2.7920	6.4461	1.3896	7.6949	2.4236	7.7991		8.3506	1.4019	5.9579	3.8785	6.2155	2.1648	8.3852	3.4102	8.5619	1.0878	9.4374	2.1609
C13	4.2108	4.9346	2.7956	6.3089	2.4151	7.2574	2.4232	6.9630	1.3965	8.6027	1.4019	8.3506		9.0868	3.4105	7.0555	3.4161	6.5209	2.1581	9.3891	2.1593	8.9832	1.0875	10.1697
C14	4.9346	4.2108	6.3089	2.7956	7.2574	2.4151	6.9630	2.4232	8.6027	1.3965	8.3506	1.4019	9.0868		7.0555	3.4105	6.5209	3.4161	9.3891	2.1581	8.9832	2.1593	10.1697	1.0875
H15	2.5460	3.8000	2.1438	4.6758	1.0869	6.0135	3.4059	4.6472	2.1697	7.0775	3.8785	5.9579	3.4105	7.0555		6.3445	4.2871	3.8281	2.5051	8.0857	4.9664	6.2879	4.3138	8.0522
H16	3.8000	2.5460	4.6758	2.1438	6.0135	1.0869	4.6472	3.4059	7.0775	2.1697	5.9579	3.8785	7.0555	3.4105	6.3445		3.8281	4.2871	8.0857	2.5051	6.2879	4.9664	8.0522	4.3138
H17	2.7497	2.4782	2.1523	3.8219	3.4076	4.3025	1.0852	4.9798	3.8899	5.6962	2.1648	6.2155	3.4161	6.5209	4.2871	3.8281		5.0806	4.9771	6.2978	2.4977	7.1235	4.3142	7.5904
H18	2.4782	2.7497	3.8219	2.1523	4.3025	3.4076	4.9798	1.0852	5.6962	3.8899	6.2155	2.1648	6.5209	3.4161	3.8281	4.2871	5.0806		6.2978	4.9771	7.1235	2.4977	7.5904	4.3142
H19	4.5379	5.6330	3.4100	6.7994	2.1539	8.0065	3.8921	7.0319	1.0873	9.2204	3.4102	8.3852	2.1581	9.3891	2.5051	8.0857	4.9771	6.2978		10.1516	4.3063	8.7783	2.4872	10.4241
H20	5.6330	4.5379	6.7994	3.4100	8.0065	2.1539	7.0319	3.8921	9.2204	1.0873	8.3852	3.4102	9.3891	2.1581	8.0857	2.5051	6.2978	4.9771	10.1516		8.7783	4.3063	10.4241	2.4872
H21	4.6455	4.8261	3.4045	6.2304	3.8799	6.8000	2.1485	7.2477	3.4073	8.1938	1.0878	8.5619	2.1593	8.9832	4.9664	6.2879	2.4977	7.1235	4.3063	8.7783		9.3889	2.4845	10.0610
H22	4.8261	4.6455	6.2304	3.4045	6.8000	3.8799	7.2477	2.1485	8.1938	3.4073	8.5619	1.0878	8.9832	2.1593	6.2879	4.9664	7.1235	2.4977	8.7783	4.3063	9.3889		10.0610	2.4845
H23	5.2980	6.0040	3.8831	7.3875	3.4013	8.3048	3.4057	8.0493	2.1574	9.6611	2.1609	9.4374	1.0875	10.1697	4.3138	8.0522	4.3142	7.5904	2.4872	10.4241	2.4845	10.0610		11.2535
H24	6.0040	5.2980	7.3875	3.8831	8.3048	3.4013	8.0493	3.4057	9.6611	2.1574	9.4374	2.1609	10.1697	1.0875	8.0522	4.3138	7.5904	4.3142	10.4241	2.4872	10.0610	2.4845	11.2535

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.987	N1	C3	C5	115.327
N1	C3	C7	124.831	N2	N1	C3	114.987
N2	C4	C6	115.327	N2	C4	C8	124.831
C3	C5	C9	120.207	C3	C5	H15	118.291
C3	C7	C11	119.601	C3	C7	H17	118.857
C4	C6	C10	120.207	C4	C6	H16	118.291
C4	C8	C12	119.601	C4	C8	H18	118.857
C5	C3	C7	119.842	C5	C9	C13	119.881
C5	C9	H19	119.976	C6	C4	C8	119.842
C6	C10	C14	119.881	C6	C10	H20	119.976
C7	C11	C13	120.464	C7	C11	H21	119.780
C8	C12	C14	120.464	C8	C12	H22	119.780
C9	C5	H15	121.502	C9	C13	C11	120.004
C9	C13	H23	120.060	C10	C6	H16	121.502
C10	C14	C12	120.004	C10	C14	H24	120.060
C11	C7	H17	121.542	C11	C13	H23	119.935
C12	C8	H18	121.542	C12	C14	H24	119.935
C13	C9	H19	120.143	C13	C11	H21	119.756
C14	C10	H20	120.143	C14	C12	H22	119.756

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	N	0.070
2	N	0.070
3	C	-0.066
4	C	-0.066
5	C	-0.128
6	C	-0.128
7	C	-0.123
8	C	-0.123
9	C	-0.063
10	C	-0.063
11	C	-0.054
12	C	-0.054
13	C	-0.078
14	C	-0.078
15	H	0.082
16	H	0.082
17	H	0.092
18	H	0.092
19	H	0.088
20	H	0.088
21	H	0.089
22	H	0.089
23	H	0.091
24	H	0.091

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	-66.889	5.207	0.000
y	5.207	-69.623	0.000
z	0.000	0.000	-86.729

Traceless
	x	y	z
x	11.287	5.207	0.000
y	5.207	7.186	0.000
z	0.000	0.000	-18.473

Polar
3z²-r²	-36.946
x²-y²	2.734
xy	5.207
xz	0.000
yz	0.000

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

	x	y	z
x	38.498	12.583	0.000
y	12.583	32.968	0.000
z	0.000	0.000	11.148

<r²> (average value of r²) Å²

<r²>	1101.939
(<r²>)^1/2	33.195

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)