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	hartrees
Energy at 0K	-984.384129
Energy at 298.15K	-984.390547
HF Energy	-984.384129
Nuclear repulsion energy	333.971225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3740	3541	0.00
2	A_g	3520	3332	0.00
3	A_g	1692	1602	0.00
4	A_g	1509	1428	0.00
5	A_g	1377	1304	0.00
6	A_g	976	924	0.00
7	A_g	685	648	0.00
8	A_g	425	403	0.00
9	A_g	339	321	0.00
10	A_u	799	756	586.92
11	A_u	661	626	13.83
12	A_u	397	376	23.76
13	A_u	60	57	15.25
14	B_g	811	768	0.00
15	B_g	702	664	0.00
16	B_g	657	622	0.00
17	B_u	3742	3542	185.19
18	B_u	3525	3337	202.74
19	B_u	1664	1575	507.50
20	B_u	1492	1413	232.34
21	B_u	1282	1214	134.34
22	B_u	843	798	63.42
23	B_u	463	439	2.30
24	B_u	282	267	28.76

Atom	x (Å)	y (Å)
C1	-0.063	0.753
C2	0.063	-0.753
S3	1.312	1.772
S4	-1.312	-1.772
N5	-1.312	1.207
N6	1.312	-1.207
H7	-2.078	0.540
H8	-1.488	2.197
H9	2.078	-0.540
H10	1.488	-2.197

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5113	1.7108	2.8169	1.3293	2.3938	2.0267	2.0292	2.5006	3.3330
C2	1.5113		2.8169	1.7108	2.3938	1.3293	2.5006	3.3330	2.0267	2.0292
S3	1.7108	2.8169		4.4090	2.6842	2.9783	3.6068	2.8321	2.4349	3.9728
S4	2.8169	1.7108	4.4090		2.9783	2.6842	2.4349	3.9728	3.6068	2.8321
N5	1.3293	2.3938	2.6842	2.9783		3.5652	1.0156	1.0062	3.8135	4.4077
N6	2.3938	1.3293	2.9783	2.6842	3.5652		3.8135	4.4077	1.0156	1.0062
H7	2.0267	2.5006	3.6068	2.4349	1.0156	3.8135		1.7596	4.2939	4.4952
H8	2.0292	3.3330	2.8321	3.9728	1.0062	4.4077	1.7596		4.4952	5.3074
H9	2.5006	2.0267	2.4349	3.6068	3.8135	1.0156	4.2939	4.4952		1.7596
H10	3.3330	2.0292	3.9728	2.8321	4.4077	1.0062	4.4952	5.3074	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.790	C1	C2	N6	114.701
C1	N5	H7	118.996	C1	N5	H8	120.015
C2	C1	S3	121.790	C2	C1	N5	114.701
C2	N6	H9	118.996	C2	N6	H10	120.015
S3	C1	N5	123.509	S4	C2	N6	123.509
H7	N5	H8	120.989	H9	N6	H10	120.989

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: mPW1PW91/6-31G

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	-0.039
2	C	-0.039
3	S	-0.019
4	S	-0.019
5	N	-0.709
6	N	-0.709
7	H	0.387
8	H	0.380
9	H	0.387
10	H	0.380

	x	y	z
x	14.134	3.627	0.000
y	3.627	12.234	0.000
z	0.000	0.000	3.927

<r²>	261.443
(<r²>)^1/2	16.169

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)