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	hartrees
Energy at 0K	-984.668156
Energy at 298.15K	-984.674244
HF Energy	-984.668156
Nuclear repulsion energy	337.900005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3661	3545	0.00
2	A_g	3407	3299	0.00
3	A_g	1616	1565	0.00
4	A_g	1424	1379	0.00
5	A_g	1319	1277	0.00
6	A_g	939	909	0.00
7	A_g	676	655	0.00
8	A_g	408	395	0.00
9	A_g	332	321	0.00
10	A_u	686	664	11.59
11	A_u	520	504	214.50
12	A_u	386	374	53.30
13	A_u	55	53	7.70
14	B_g	726	703	0.00
15	B_g	669	648	0.00
16	B_g	494	478	0.00
17	B_u	3663	3547	185.96
18	B_u	3414	3306	231.94
19	B_u	1581	1531	467.96
20	B_u	1421	1376	266.61
21	B_u	1232	1193	112.07
22	B_u	867	839	46.56
23	B_u	441	427	0.95
24	B_u	284	275	30.18

Atom	x (Å)	y (Å)
C1	-0.049	0.762
C2	0.049	-0.762
S3	1.301	1.735
S4	-1.301	-1.735
N5	-1.301	1.203
N6	1.301	-1.203
H7	-2.045	0.508
H8	-1.489	2.192
H9	2.045	-0.508
H10	1.489	-2.192

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5270	1.6645	2.7931	1.3272	2.3845	2.0119	2.0291	2.4494	3.3305
C2	1.5270		2.7931	1.6645	2.3845	1.3272	2.4494	3.3305	2.0119	2.0291
S3	1.6645	2.7931		4.3373	2.6557	2.9384	3.5641	2.8270	2.3632	3.9317
S4	2.7931	1.6645	4.3373		2.9384	2.6557	2.3632	3.9317	3.5641	2.8270
N5	1.3272	2.3845	2.6557	2.9384		3.5444	1.0186	1.0064	3.7584	4.3946
N6	2.3845	1.3272	2.9384	2.6557	3.5444		3.7584	4.3946	1.0186	1.0064
H7	2.0119	2.4494	3.5641	2.3632	1.0186	3.7584		1.7738	4.2146	4.4474
H8	2.0291	3.3305	2.8270	3.9317	1.0064	4.3946	1.7738		4.4474	5.2998
H9	2.4494	2.0119	2.3632	3.5641	3.7584	1.0186	4.2146	4.4474		1.7738
H10	3.3305	2.0291	3.9317	2.8270	4.3946	1.0064	4.4474	5.2998	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.072	C1	C2	N6	113.136
C1	N5	H7	117.510	C1	N5	H8	120.184
C2	C1	S3	122.072	C2	C1	N5	113.136
C2	N6	H9	117.510	C2	N6	H10	120.184
S3	C1	N5	124.793	S4	C2	N6	124.793
H7	N5	H8	122.306	H9	N6	H10	122.306

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: TPSSh/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.095
2	C	0.095
3	S	-0.312
4	S	-0.312
5	N	-0.119
6	N	-0.119
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.168

	x	y	z
x	15.202	2.865	0.000
y	2.865	14.049	0.000
z	0.000	0.000	6.095

<r²>	255.234
(<r²>)^1/2	15.976

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)