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	hartrees
Energy at 0K	-984.672449
Energy at 298.15K	-984.678540
HF Energy	-984.672449
Nuclear repulsion energy	337.895340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3657	3530	0.00
2	A_g	3408	3289	0.00
3	A_g	1615	1558	0.00
4	A_g	1422	1372	0.00
5	A_g	1318	1272	0.00
6	A_g	939	906	0.00
7	A_g	676	652	0.00
8	A_g	408	393	0.00
9	A_g	331	320	0.00
10	A_u	683	659	11.81
11	A_u	521	503	199.83
12	A_u	387	373	53.37
13	A_u	54	52	6.94
14	B_g	725	700	0.00
15	B_g	669	646	0.00
16	B_g	497	480	0.00
17	B_u	3660	3532	188.55
18	B_u	3415	3296	231.09
19	B_u	1582	1527	454.57
20	B_u	1416	1367	291.86
21	B_u	1230	1187	114.25
22	B_u	866	836	48.03
23	B_u	441	426	0.93
24	B_u	283	273	27.89

Atom	x (Å)	y (Å)
C1	-0.049	0.762
C2	0.049	-0.762
S3	1.301	1.734
S4	-1.301	-1.734
N5	-1.301	1.206
N6	1.301	-1.206
H7	-2.047	0.513
H8	-1.487	2.195
H9	2.047	-0.513
H10	1.487	-2.195

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5267	1.6638	2.7922	1.3277	2.3859	2.0135	2.0297	2.4538	3.3317
C2	1.5267		2.7922	1.6638	2.3859	1.3277	2.4538	3.3317	2.0135	2.0297
S3	1.6638	2.7922		4.3358	2.6545	2.9399	3.5639	2.8253	2.3681	3.9334
S4	2.7922	1.6638	4.3358		2.9399	2.6545	2.3681	3.9334	3.5639	2.8253
N5	1.3277	2.3859	2.6545	2.9399		3.5469	1.0184	1.0065	3.7633	4.3968
N6	2.3859	1.3277	2.9399	2.6545	3.5469		3.7633	4.3968	1.0184	1.0065
H7	2.0135	2.4538	3.5639	2.3681	1.0184	3.7633		1.7726	4.2213	4.4522
H8	2.0297	3.3317	2.8253	3.9334	1.0065	4.3968	1.7726		4.4522	5.3018
H9	2.4538	2.0135	2.3681	3.5639	3.7633	1.0184	4.2213	4.4522		1.7726
H10	3.3317	2.0297	3.9334	2.8253	4.3968	1.0065	4.4522	5.3018	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.066	C1	C2	N6	113.230
C1	N5	H7	117.627	C1	N5	H8	120.190
C2	C1	S3	122.066	C2	C1	N5	113.230
C2	N6	H9	117.627	C2	N6	H10	120.190
S3	C1	N5	124.704	S4	C2	N6	124.704
H7	N5	H8	122.184	H9	N6	H10	122.184

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: TPSSh/aug-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	0.574
2	C	0.574
3	S	-0.514
4	S	-0.514
5	N	-0.171
6	N	-0.171
7	H	0.091
8	H	0.021
9	H	0.091
10	H	0.021

	x	y	z
x	16.528	2.675	0.000
y	2.675	15.696	0.000
z	0.000	0.000	8.471

<r²>	255.492
(<r²>)^1/2	15.984

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)