CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_G
1	2	yes	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-984.416341
Energy at 298.15K	-984.422129
HF Energy	-984.416341
Nuclear repulsion energy	333.103321

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3564	3535	0.00
2	A_g	3348	3321	0.00
3	A_g	1594	1581	0.00
4	A_g	1393	1382	0.00
5	A_g	1274	1264	0.00
6	A_g	900	893	0.00
7	A_g	653	647	0.00
8	A_g	403	400	0.00
9	A_g	323	320	0.00
10	A_u	649	644	11.63
11	A_u	468	465	296.20
12	A_u	370	367	76.23
13	A_u	49	49	6.32
14	B_g	690	684	0.00
15	B_g	638	633	0.00
16	B_g	437	434	0.00
17	B_u	3566	3537	151.17
18	B_u	3353	3325	179.06
19	B_u	1562	1549	429.27
20	B_u	1382	1370	193.90
21	B_u	1205	1195	107.83
22	B_u	828	821	47.35
23	B_u	441	437	1.05
24	B_u	271	269	28.29

Unscaled Zero Point Vibrational Energy (zpe) 14679.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 14560.3 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 BLYP/6-31G*

A	B	C
0.14729	0.05196	0.03841

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.050	0.773
C2	0.050	-0.773
S3	1.312	1.772
S4	-1.312	-1.772
N5	-1.312	1.235
N6	1.312	-1.235
H7	-2.083	0.554
H8	-1.484	2.238
H9	2.083	-0.554
H10	1.484	-2.238

Atom - Atom Distances (Å)

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5492	1.6886	2.8406	1.3443	2.4261	2.0453	2.0508	2.5121	3.3795
C2	1.5492		2.8406	1.6886	2.4261	1.3443	2.5121	3.3795	2.0453	2.0508
S3	1.6886	2.8406		4.4091	2.6783	3.0066	3.6069	2.8352	2.4504	4.0135
S4	2.8406	1.6886	4.4091		3.0066	2.6783	2.4504	4.0135	3.6069	2.8352
N5	1.3443	2.4261	2.6783	3.0066		3.6037	1.0286	1.0179	3.8378	4.4591
N6	2.4261	1.3443	3.0066	2.6783	3.6037		3.8378	4.4591	1.0286	1.0179
H7	2.0453	2.5121	3.6069	2.4504	1.0286	3.8378		1.7872	4.3114	4.5306
H8	2.0508	3.3795	2.8352	4.0135	1.0179	4.4591	1.7872		4.5306	5.3715
H9	2.5121	2.0453	2.4504	3.6069	3.8378	1.0286	4.3114	4.5306		1.7872
H10	3.3795	2.0508	4.0135	2.8352	4.4591	1.0179	4.5306	5.3715	1.7872

picture of Ethanedithioamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.586	C1	C2	N6	113.771
C1	N5	H7	118.465	C1	N5	H8	119.856
C2	C1	S3	122.586	C2	C1	N5	113.771
C2	N6	H9	118.465	C2	N6	H10	119.856
S3	C1	N5	123.642	S4	C2	N6	123.642
H7	N5	H8	121.679	H9	N6	H10	121.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	0.148
3	S	-0.221
4	S	-0.221
5	N	-0.619
6	N	-0.619
7	H	0.348
8	H	0.344
9	H	0.348
10	H	0.344

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	-44.958	-12.601	0.000
y	-12.601	-51.038	0.000
z	0.000	0.000	-52.087

Traceless
	x	y	z
x	6.605	-12.601	0.000
y	-12.601	-2.515	0.000
z	0.000	0.000	-4.090

Polar
3z²-r²	-8.179
x²-y²	6.080
xy	-12.601
xz	0.000
yz	0.000

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

	x	y	z
x	14.419	3.191	0.000
y	3.191	13.428	0.000
z	0.000	0.000	4.527

<r²> (average value of r²) Å²

<r²>	262.145
(<r²>)^1/2	16.191

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-984.416396
Energy at 298.15K	-984.422197
HF Energy	-984.416396
Nuclear repulsion energy	333.101171

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3565	3536	0.00
2	A	3349	3322	0.00
3	A	1596	1583	0.00
4	A	1391	1380	0.00
5	A	1275	1264	0.00
6	A	900	893	0.00
7	A	652	647	0.00
8	A	650	645	11.78
9	A	470	466	300.30
10	A	405	402	0.00
11	A	372	369	71.92
12	A	322	320	0.00
13	A	49	49	6.19
14	B	3567	3538	150.80
15	B	3353	3326	178.69
16	B	1563	1551	428.73
17	B	1381	1370	193.40
18	B	1206	1196	107.92
19	B	827	821	48.22
20	B	690	685	0.00
21	B	639	634	0.00
22	B	442	438	1.07
23	B	440	437	0.00
24	B	273	271	28.15

Unscaled Zero Point Vibrational Energy (zpe) 14688.8 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 14569.8 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 BLYP/6-31G*

A	B	C
0.14727	0.05196	0.03841

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.398	0.668	0.061
C2	0.398	-0.668	0.061
S3	-2.035	0.769	-0.177
S4	2.035	-0.769	-0.177
N5	0.398	1.761	0.319
N6	-0.398	-1.761	0.319
H7	1.406	1.619	0.179
H8	0.025	2.672	0.047
H9	-1.406	-1.619	0.179
H10	-0.025	-2.672	0.047

Atom - Atom Distances (Å)

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5550	1.6574	2.8357	1.3761	2.4422	2.0428	2.0477	2.5019	3.3603
C2	1.5550		2.8357	1.6574	2.4422	1.3761	2.5019	3.3603	2.0428	2.0477
S3	1.6574	2.8357		4.3512	2.6735	3.0538	3.5624	2.8127	2.4947	3.9913
S4	2.8357	1.6574	4.3512		3.0538	2.6735	2.4947	3.9913	3.5624	2.8127
N5	1.3761	2.4422	2.6735	3.0538		3.6098	1.0281	1.0215	3.8332	4.4605
N6	2.4422	1.3761	3.0538	2.6735	3.6098		3.8332	4.4605	1.0281	1.0215
H7	2.0428	2.5019	3.5624	2.4947	1.0281	3.8332		1.7421	4.2885	4.5244
H8	2.0477	3.3603	2.8127	3.9913	1.0215	4.4605	1.7421		4.5244	5.3433
H9	2.5019	2.0428	2.4947	3.5624	3.8332	1.0281	4.2885	4.5244		1.7421
H10	3.3603	2.0477	3.9913	2.8127	4.4605	1.0215	4.5244	5.3433	1.7421

picture of Ethanedithioamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	123.917	C1	C2	N6	112.716
C1	N5	H7	115.595	C1	N5	H8	116.534
C2	C1	S3	123.917	C2	C1	N5	112.716
C2	N6	H9	115.595	C2	N6	H10	116.534
S3	C1	N5	123.341	S4	C2	N6	123.341
H7	N5	H8	116.426	H9	N6	H10	116.426

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	0.148
3	S	-0.221
4	S	-0.221
5	N	-0.619
6	N	-0.619
7	H	0.348
8	H	0.344
9	H	0.348
10	H	0.344

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	-36.109	5.166	0.000
y	5.166	-59.884	0.000
z	0.000	0.000	-52.088

Traceless
	x	y	z
x	19.877	5.166	0.000
y	5.166	-15.786	0.000
z	0.000	0.000	-4.091

Polar
3z²-r²	-8.182
x²-y²	23.775
xy	5.166
xz	0.000
yz	0.000

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

	x	y	z
x	11.675	-2.318	0.000
y	-2.318	16.174	0.000
z	0.000	0.000	4.526

<r²> (average value of r²) Å²

<r²>	262.140
(<r²>)^1/2	16.191

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: BLYP/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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 C2H4N2S2 (Ethanedithioamide)

using model chemistry: BLYP/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)