CCCBDB calculation results Page

using model chemistry: LSDA/STO-3G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CI	¹A_G

State

Conformation

minimum conformation

conformer description

state description

yes

¹A_G

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at LSDA/STO-3G

Rotational Constants (cm^-1) from geometry optimized at LSDA/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CI)

Jump to S1C1

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-333.398910
Energy at 298.15K	-333.407389
HF Energy	-333.398910
Nuclear repulsion energy	250.453060

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 LSDA/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3462	3100	0.00
2	A_g	3356	3006	0.00
3	A_g	3034	2717	0.00
4	A_g	1620	1451	0.00
5	A_g	1591	1425	0.00
6	A_g	1574	1409	0.00
7	A_g	1400	1254	0.00
8	A_g	1283	1149	0.00
9	A_g	1104	989	0.00
10	A_g	1017	910	0.00
11	A_g	757	678	0.00
12	A_g	618	553	0.00
13	A_g	413	370	0.00
14	A_g	341	305	0.00
15	A_g	91	81	0.00
16	A_u	3462	3100	2.79
17	A_u	3354	3003	37.48
18	A_u	3037	2719	144.79
19	A_u	1631	1461	62.63
20	A_u	1612	1443	50.33
21	A_u	1562	1399	16.13
22	A_u	1306	1169	175.23
23	A_u	1216	1089	38.22
24	A_u	1151	1031	0.61
25	A_u	1012	906	22.97
26	A_u	506	453	17.04
27	A_u	362	324	0.41
28	A_u	345	309	55.87
29	A_u	234	210	1.18
30	A_u	158	141	6.70

Unscaled Zero Point Vibrational Energy (zpe) 21303.6 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 19077.4 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 LSDA/STO-3G

A	B	C
0.15163	0.13039	0.07220

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.619	0.413	0.072
N2	0.619	-0.413	-0.072
O3	-0.535	1.722	-0.017
O4	0.535	-1.722	0.017
C5	-1.785	-0.519	-0.013
C6	1.785	0.519	0.013
H7	-2.371	-0.341	-0.931
H8	-1.191	-1.483	-0.034
H9	-2.415	-0.427	0.888
H10	2.415	0.427	-0.888
H11	1.191	1.483	0.034
H12	2.371	0.341	0.931

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.4946	1.3151	2.4278	1.4953	2.4069	2.1545	1.9835	2.1444	3.1818	2.1025	3.1112
N2	1.4946		2.4278	1.3151	2.4069	1.4953	3.1112	2.1025	3.1818	2.1444	1.9835	2.1545
O3	1.3151	2.4278		3.6074	2.5663	2.6140	2.9088	3.2721	2.9954	3.3377	1.7428	3.3540
O4	2.4278	1.3151	3.6074		2.6140	2.5663	3.3540	1.7428	3.3377	2.9954	3.2721	2.9088
C5	1.4953	2.4069	2.5663	2.6140		3.7182	1.1033	1.1334	1.1027	4.3934	3.5869	4.3474
C6	2.4069	1.4953	2.6140	2.5663	3.7182		4.3474	3.5869	4.3934	1.1027	1.1334	1.1033
H7	2.1545	3.1112	2.9088	3.3540	1.1033	4.3474		1.8712	1.8212	4.8470	4.1159	5.1389
H8	1.9835	2.1025	3.2721	1.7428	1.1334	3.5869	1.8712		1.8617	4.1687	3.8047	4.1159
H9	2.1444	3.1818	2.9954	3.3377	1.1027	4.3934	1.8212	1.8617		5.2165	4.1687	4.8470
H10	3.1818	2.1444	3.3377	2.9954	4.3934	1.1027	4.8470	4.1687	5.2165		1.8617	1.8212
H11	2.1025	1.9835	1.7428	3.2721	3.5869	1.1334	4.1159	3.8047	4.1687	1.8617		1.8712
H12	3.1112	2.1545	3.3540	2.9088	4.3474	1.1033	5.1389	4.1159	4.8470	1.8212	1.8712

picture of (E)-Azodioxymethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	119.420	N1	N2	C6	107.222
N1	C5	H7	111.115	N1	C5	H8	97.013
N1	C5	H9	110.346	N2	N1	O3	119.420
N2	N1	C5	107.222	N2	C6	H10	110.346
N2	C6	H11	97.013	N2	C6	H12	111.115
O3	N1	C5	131.780	O4	N2	C6	131.780
H7	C5	H8	113.559	H7	C5	H9	111.286
H8	C5	H9	112.723	H10	C6	H11	112.723
H10	C6	H12	111.286	H11	C6	H12	113.559

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.010
2	N	-0.010
3	O	-0.136
4	O	-0.136
5	C	-0.220
6	C	-0.220
7	H	0.116
8	H	0.133
9	H	0.117
10	H	0.117
11	H	0.133
12	H	0.116

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	-28.019	2.385	0.052
y	2.385	-37.674	-0.041
z	0.052	-0.041	-31.451

Traceless
	x	y	z
x	6.544	2.385	0.052
y	2.385	-7.939	-0.041
z	0.052	-0.041	1.396

Polar
3z²-r²	2.791
x²-y²	9.655
xy	2.385
xz	0.052
yz	-0.041

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

	x	y	z
x	5.680	-0.573	-0.060
y	-0.573	5.363	-0.014
z	-0.060	-0.014	2.004

<r²> (average value of r²) Å²

<r²>	155.618
(<r²>)^1/2	12.475

	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 C2H6N2O2 ((E)-Azodioxymethane)

using model chemistry: LSDA/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

All results from a given calculation for C₂H₆N₂O₂ ((E)-Azodioxymethane)