CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-569.153374
Energy at 298.15K	-569.165582
HF Energy	-569.153374
Nuclear repulsion energy	756.030096

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3384	3064	0.00
2	A_g	3361	3043	0.00
3	A_g	3349	3033	0.00
4	A_g	3337	3021	0.00
5	A_g	3324	3010	0.00
6	A_g	1869	1693	0.00
7	A_g	1783	1614	0.00
8	A_g	1769	1601	0.00
9	A_g	1643	1488	0.00
10	A_g	1606	1455	0.00
11	A_g	1455	1317	0.00
12	A_g	1335	1209	0.00
13	A_g	1300	1177	0.00
14	A_g	1269	1149	0.00
15	A_g	1214	1099	0.00
16	A_g	1166	1056	0.00
17	A_g	1114	1009	0.00
18	A_g	1085	982	0.00
19	A_g	1000	906	0.00
20	A_g	729	660	0.00
21	A_g	668	605	0.00
22	A_g	326	295	0.00
23	A_g	240	217	0.00
24	A_u	1117	1011	0.99
25	A_u	1096	993	0.00
26	A_u	1063	962	9.06
27	A_u	958	867	0.02
28	A_u	883	799	63.68
29	A_u	775	702	65.72
30	A_u	618	560	10.54
31	A_u	459	416	0.04
32	A_u	343	310	0.58
33	A_u	70	64	1.04
34	A_u	23	21	0.01
35	B_g	1116	1011	0.00
36	B_g	1097	993	0.00
37	B_g	1057	957	0.00
38	B_g	958	868	0.00
39	B_g	861	780	0.00
40	B_g	766	694	0.00
41	B_g	541	490	0.00
42	B_g	462	418	0.00
43	B_g	281	254	0.00
44	B_g	99	90	0.00
45	B_u	3384	3064	6.30
46	B_u	3360	3043	34.15
47	B_u	3349	3032	68.18
48	B_u	3337	3021	28.65
49	B_u	3324	3010	1.08
50	B_u	1789	1620	3.88
51	B_u	1771	1603	5.92
52	B_u	1650	1494	37.97
53	B_u	1602	1451	17.42
54	B_u	1447	1310	3.50
55	B_u	1357	1229	1.43
56	B_u	1322	1197	7.83
57	B_u	1269	1149	11.75
58	B_u	1206	1092	20.69
59	B_u	1168	1057	2.79
60	B_u	1115	1009	5.48
61	B_u	1083	981	1.46
62	B_u	890	806	2.10
63	B_u	675	611	0.59
64	B_u	582	527	3.98
65	B_u	564	511	25.77
66	B_u	91	82	1.70

Unscaled Zero Point Vibrational Energy (zpe) 44647.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 40428.6 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 HF/6-31G(2df,p)

A	B	C
0.09331	0.00986	0.00892

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.003	0.607
N2	-0.003	-0.607
C3	1.285	1.220
C4	-1.285	-1.220
C5	1.285	2.602
C6	-1.285	-2.602
C7	2.489	0.524
C8	-2.489	-0.524
C9	2.480	3.299
C10	-2.480	-3.299
C11	3.676	1.222
C12	-3.676	-1.222
C13	3.676	2.610
C14	-3.676	-2.610
H15	0.342	3.117
H16	-0.342	-3.117
H17	2.480	-0.548
H18	-2.480	0.548
H19	2.474	4.375
H20	-2.474	-4.375
H21	4.608	0.687
H22	-4.608	-0.687
H23	4.608	3.147
H24	-4.608	-3.147

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		1.2148	1.4207	2.2361	2.3708	3.4584	2.4865	2.7366	3.6580	4.6293	3.7235	4.1091	4.1831	4.8877	2.5327	3.7407	2.7330	2.4840	4.5051	5.5639	4.6057	4.7900	5.2582	5.9461
N2	1.2148		2.2361	1.4207	3.4584	2.3708	2.7366	2.4865	4.6293	3.6580	4.1091	3.7235	4.8877	4.1831	3.7407	2.5327	2.4840	2.7330	5.5639	4.5051	4.7900	4.6057	5.9461	5.2582
C3	1.4207	2.2361		3.5442	1.3823	4.6058	1.3902	4.1572	2.3982	5.8824	2.3905	5.5297	2.7654	6.2676	2.1191	4.6325	2.1342	3.8246	3.3711	6.7403	3.3656	6.1946	3.8408	7.3346
C4	2.2361	1.4207	3.5442		4.6058	1.3823	4.1572	1.3902	5.8824	2.3982	5.5297	2.3905	6.2676	2.7654	4.6325	2.1191	3.8246	2.1342	6.7403	3.3711	6.1946	3.3656	7.3346	3.8408
C5	2.3708	3.4584	1.3823	4.6058		5.8041	2.4021	4.8997	1.3839	7.0001	2.7609	6.2636	2.3913	7.1955	1.0745	5.9463	3.3699	4.2882	2.1345	7.9248	3.8362	6.7488	3.3676	8.2323
C6	3.4584	2.3708	4.6058	1.3823	5.8041		4.8997	2.4021	7.0001	1.3839	6.2636	2.7609	7.1955	2.3913	5.9463	1.0745	4.2882	3.3699	7.9248	2.1345	6.7488	3.8362	8.2323	3.3676
C7	2.4865	2.7366	1.3902	4.1572	2.4021	4.8997		5.0861	2.7758	6.2692	1.3776	6.4069	2.4007	6.9152	3.3670	4.6116	1.0722	4.9685	3.8509	6.9728	2.1262	7.1995	3.3722	7.9894
C8	2.7366	2.4865	4.1572	1.3902	4.8997	2.4021	5.0861		6.2692	2.7758	6.4069	1.3776	6.9152	2.4007	4.6116	3.3670	4.9685	1.0722	6.9728	3.8509	7.1995	2.1262	7.9894	3.3722
C9	3.6580	4.6293	2.3982	5.8824	1.3839	7.0001	2.7758	6.2692		8.2551	2.3967	7.6381	1.3803	8.5334	2.1461	7.0098	3.8479	5.6717	1.0751	9.1342	3.3698	8.1325	2.1333	9.5807
C10	4.6293	3.6580	5.8824	2.3982	7.0001	1.3839	6.2692	2.7758	8.2551		7.6381	2.3967	8.5334	1.3803	7.0098	2.1461	5.6717	3.8479	9.1342	1.0751	8.1325	3.3698	9.5807	2.1333
C11	3.7235	4.1091	2.3905	5.5297	2.7609	6.2636	1.3776	6.4069	2.3967	7.6381		7.7475	1.3878	8.2907	3.8351	5.9138	2.1368	6.1925	3.3735	8.3154	1.0754	8.5014	2.1382	9.3652
C12	4.1091	3.7235	5.5297	2.3905	6.2636	2.7609	6.4069	1.3776	7.6381	2.3967	7.7475		8.2907	1.3878	5.9138	3.8351	6.1925	2.1368	8.3154	3.3735	8.5014	1.0754	9.3652	2.1382
C13	4.1831	4.8877	2.7654	6.2676	2.3913	7.1955	2.4007	6.9152	1.3803	8.5334	1.3878	8.2907		9.0166	3.3726	6.9961	3.3775	6.4918	2.1347	9.3063	2.1374	8.9163	1.0754	10.0877
C14	4.8877	4.1831	6.2676	2.7654	7.1955	2.3913	6.9152	2.4007	8.5334	1.3803	8.2907	1.3878	9.0166		6.9961	3.3726	6.4918	3.3775	9.3063	2.1347	8.9163	2.1374	10.0877	1.0754
H15	2.5327	3.7407	2.1191	4.6325	1.0745	5.9463	3.3670	4.6116	2.1461	7.0098	3.8351	5.9138	3.3726	6.9961		6.2721	4.2439	3.8158	2.4754	8.0036	4.9105	6.2431	4.2663	7.9835
H16	3.7407	2.5327	4.6325	2.1191	5.9463	1.0745	4.6116	3.3670	7.0098	2.1461	5.9138	3.8351	6.9961	3.3726	6.2721		3.8158	4.2439	8.0036	2.4754	6.2431	4.9105	7.9835	4.2663
H17	2.7330	2.4840	2.1342	3.8246	3.3699	4.2882	1.0722	4.9685	3.8479	5.6717	2.1368	6.1925	3.3775	6.4918	4.2439	3.8158		5.0797	4.9230	6.2594	2.4611	7.0897	4.2641	7.5489
H18	2.4840	2.7330	3.8246	2.1342	4.2882	3.3699	4.9685	1.0722	5.6717	3.8479	6.1925	2.1368	6.4918	3.3775	3.8158	4.2439	5.0797		6.2594	4.9230	7.0897	2.4611	7.5489	4.2641
H19	4.5051	5.5639	3.3711	6.7403	2.1345	7.9248	3.8509	6.9728	1.0751	9.1342	3.3735	8.3154	2.1347	9.3063	2.4754	8.0036	4.9230	6.2594		10.0514	4.2607	8.7052	2.4618	10.3307
H20	5.5639	4.5051	6.7403	3.3711	7.9248	2.1345	6.9728	3.8509	9.1342	1.0751	8.3154	3.3735	9.3063	2.1347	8.0036	2.4754	6.2594	4.9230	10.0514		8.7052	4.2607	10.3307	2.4618
H21	4.6057	4.7900	3.3656	6.1946	3.8362	6.7488	2.1262	7.1995	3.3698	8.1325	1.0754	8.5014	2.1374	8.9163	4.9105	6.2431	2.4611	7.0897	4.2607	8.7052		9.3187	2.4598	9.9818
H22	4.7900	4.6057	6.1946	3.3656	6.7488	3.8362	7.1995	2.1262	8.1325	3.3698	8.5014	1.0754	8.9163	2.1374	6.2431	4.9105	7.0897	2.4611	8.7052	4.2607	9.3187		9.9818	2.4598
H23	5.2582	5.9461	3.8408	7.3346	3.3676	8.2323	3.3722	7.9894	2.1333	9.5807	2.1382	9.3652	1.0754	10.0877	4.2663	7.9835	4.2641	7.5489	2.4618	10.3307	2.4598	9.9818		11.1595
H24	5.9461	5.2582	7.3346	3.8408	8.2323	3.3676	7.9894	3.3722	9.5807	2.1333	9.3652	2.1382	10.0877	1.0754	7.9835	4.2663	7.5489	4.2641	10.3307	2.4618	9.9818	2.4598	11.1595

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.865	N1	C3	C5	115.513
N1	C3	C7	124.398	N2	N1	C3	115.865
N2	C4	C6	115.513	N2	C4	C8	124.398
C3	C5	C9	120.220	C3	C5	H15	118.679
C3	C7	C11	119.466	C3	C7	H17	119.598
C4	C6	C10	120.220	C4	C6	H16	118.679
C4	C8	C12	119.466	C4	C8	H18	119.598
C5	C3	C7	120.089	C5	C9	C13	119.790
C5	C9	H19	119.936	C6	C4	C8	120.089
C6	C10	C14	119.790	C6	C10	H20	119.936
C7	C11	C13	120.476	C7	C11	H21	119.666
C8	C12	C14	120.476	C8	C12	H22	119.666
C9	C5	H15	121.100	C9	C13	C11	119.958
C9	C13	H23	120.112	C10	C6	H16	121.100
C10	C14	C12	119.958	C10	C14	H24	120.112
C11	C7	H17	120.936	C11	C13	H23	119.929
C12	C8	H18	120.936	C12	C14	H24	119.929
C13	C9	H19	120.274	C13	C11	H21	119.858
C14	C10	H20	120.274	C14	C12	H22	119.858

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.250
2	N	-0.250
3	C	0.297
4	C	0.297
5	C	-0.178
6	C	-0.178
7	C	-0.203
8	C	-0.203
9	C	-0.152
10	C	-0.152
11	C	-0.147
12	C	-0.147
13	C	-0.148
14	C	-0.148
15	H	0.158
16	H	0.158
17	H	0.173
18	H	0.173
19	H	0.150
20	H	0.150
21	H	0.150
22	H	0.150
23	H	0.151
24	H	0.151

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	-66.924	4.121	0.000
y	4.121	-68.920	0.000
z	0.000	0.000	-86.118

Traceless
	x	y	z
x	10.595	4.121	0.000
y	4.121	7.601	0.000
z	0.000	0.000	-18.197

Polar
3z²-r²	-36.393
x²-y²	1.996
xy	4.121
xz	0.000
yz	0.000

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

	x	y	z
x	28.973	7.602	0.000
y	7.602	26.725	0.000
z	0.000	0.000	8.166

<r²> (average value of r²) Å²

<r²>	1084.907
(<r²>)^1/2	32.938

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)