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	hartrees
Energy at 0K	-984.589683
Energy at 298.15K	-984.595827
HF Energy	-984.589683
Nuclear repulsion energy	338.400466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3716	3545	0.00
2	A_g	3477	3317	0.00
3	A_g	1640	1564	0.00
4	A_g	1448	1381	0.00
5	A_g	1339	1278	0.00
6	A_g	953	909	0.00
7	A_g	688	657	0.00
8	A_g	416	397	0.00
9	A_g	336	321	0.00
10	A_u	683	652	27.42
11	A_u	542	518	266.41
12	A_u	387	369	44.98
13	A_u	46	44	7.79
14	B_g	728	694	0.00
15	B_g	666	636	0.00
16	B_g	523	499	0.00
17	B_u	3718	3547	218.14
18	B_u	3484	3324	243.91
19	B_u	1600	1527	546.69
20	B_u	1445	1378	274.31
21	B_u	1245	1188	132.83
22	B_u	881	840	56.26
23	B_u	458	437	1.23
24	B_u	283	270	29.47

Atom	x (Å)	y (Å)
C1	-0.051	0.761
C2	0.051	-0.761
S3	1.296	1.735
S4	-1.296	-1.735
N5	-1.296	1.204
N6	1.296	-1.204
H7	-2.046	0.519
H8	-1.478	2.192
H9	2.046	-0.519
H10	1.478	-2.192

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5259	1.6628	2.7899	1.3217	2.3832	2.0094	2.0206	2.4573	3.3258
C2	1.5259		2.7899	1.6628	2.3832	1.3217	2.4573	3.3258	2.0094	2.0206
S3	1.6628	2.7899		4.3323	2.6466	2.9398	3.5567	2.8114	2.3761	3.9319
S4	2.7899	1.6628	4.3323		2.9398	2.6466	2.3761	3.9319	3.5567	2.8114
N5	1.3217	2.3832	2.6466	2.9398		3.5391	1.0155	1.0044	3.7607	4.3856
N6	2.3832	1.3217	2.9398	2.6466	3.5391		3.7607	4.3856	1.0155	1.0044
H7	2.0094	2.4573	3.5567	2.3761	1.0155	3.7607		1.7669	4.2218	4.4463
H8	2.0206	3.3258	2.8114	3.9319	1.0044	4.3856	1.7669		4.4463	5.2876
H9	2.4573	2.0094	2.3761	3.5567	3.7607	1.0155	4.2218	4.4463		1.7669
H10	3.3258	2.0206	3.9319	2.8114	4.3856	1.0044	4.4463	5.2876	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.016	C1	C2	N6	113.438
C1	N5	H7	117.985	C1	N5	H8	119.988
C2	C1	S3	122.016	C2	C1	N5	113.438
C2	N6	H9	117.985	C2	N6	H10	119.988
S3	C1	N5	124.546	S4	C2	N6	124.546
H7	N5	H8	122.027	H9	N6	H10	122.027

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	-0.002
2	C	-0.002
3	S	-0.252
4	S	-0.252
5	N	-0.264
6	N	-0.264
7	H	0.254
8	H	0.264
9	H	0.254
10	H	0.264

	x	y	z
x	15.140	3.106	0.000
y	3.106	13.172	0.000
z	0.000	0.000	5.944

<r²>	254.894
(<r²>)^1/2	15.965

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)