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	hartrees
Energy at 0K	-984.568013
Energy at 298.15K	-984.574154
HF Energy	-984.568013
Nuclear repulsion energy	338.268992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3733	3563	0.00
2	A_g	3526	3365	0.00
3	A_g	1674	1597	0.00
4	A_g	1468	1401	0.00
5	A_g	1351	1289	0.00
6	A_g	962	918	0.00
7	A_g	689	657	0.00
8	A_g	417	398	0.00
9	A_g	338	322	0.00
10	A_u	675	645	17.30
11	A_u	553	528	388.38
12	A_u	392	374	49.37
13	A_u	44	42	9.71
14	B_g	727	694	0.00
15	B_g	664	634	0.00
16	B_g	527	503	0.00
17	B_u	3735	3564	175.71
18	B_u	3531	3370	210.34
19	B_u	1639	1564	510.15
20	B_u	1457	1390	301.84
21	B_u	1256	1199	158.30
22	B_u	885	845	65.34
23	B_u	463	441	1.51
24	B_u	281	269	28.39

Atom	x (Å)	y (Å)
C1	-0.049	0.763
C2	0.049	-0.763
S3	1.294	1.738
S4	-1.294	-1.738
N5	-1.294	1.210
N6	1.294	-1.210
H7	-2.054	0.540
H8	-1.472	2.198
H9	2.054	-0.540
H10	1.472	-2.198

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5286	1.6597	2.7935	1.3229	2.3861	2.0175	2.0213	2.4740	3.3285
C2	1.5286		2.7935	1.6597	2.3861	1.3229	2.4740	3.3285	2.0175	2.0213
S3	1.6597	2.7935		4.3336	2.6415	2.9476	3.5559	2.8042	2.4018	3.9399
S4	2.7935	1.6597	4.3336		2.9476	2.6415	2.4018	3.9399	3.5559	2.8042
N5	1.3229	2.3861	2.6415	2.9476		3.5427	1.0127	1.0043	3.7779	4.3890
N6	2.3861	1.3229	2.9476	2.6415	3.5427		3.7779	4.3890	1.0127	1.0043
H7	2.0175	2.4740	3.5559	2.4018	1.0127	3.7779		1.7568	4.2480	4.4646
H8	2.0213	3.3285	2.8042	3.9399	1.0043	4.3890	1.7568		4.4646	5.2908
H9	2.4740	2.0175	2.4018	3.5559	3.7779	1.0127	4.2480	4.4646		1.7568
H10	3.3285	2.0213	3.9399	2.8042	4.3890	1.0043	4.4646	5.2908	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.318	C1	C2	N6	113.411
C1	N5	H7	118.896	C1	N5	H8	119.960
C2	C1	S3	122.318	C2	C1	N5	113.411
C2	N6	H9	118.896	C2	N6	H10	119.960
S3	C1	N5	124.271	S4	C2	N6	124.271
H7	N5	H8	121.144	H9	N6	H10	121.144

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: mPW1PW91/6-311G*

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	0.097
2	C	0.097
3	S	-0.160
4	S	-0.160
5	N	-0.748
6	N	-0.748
7	H	0.410
8	H	0.401
9	H	0.410
10	H	0.401

	x	y	z
x	14.631	3.382	0.000
y	3.382	13.394	0.000
z	0.000	0.000	4.495

<r²>	255.434
(<r²>)^1/2	15.982

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)