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	hartrees
Energy at 0K	-984.425523
Energy at 298.15K	-984.431364
HF Energy	-984.425523
Nuclear repulsion energy	335.345780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3640	3577	0.00
2	A_g	3399	3341	0.00
3	A_g	1593	1566	0.00
4	A_g	1396	1372	0.00
5	A_g	1285	1262	0.00
6	A_g	917	901	0.00
7	A_g	665	653	0.00
8	A_g	409	402	0.00
9	A_g	328	322	0.00
10	A_u	644	633	14.87
11	A_u	464	456	243.21
12	A_u	373	366	76.89
13	A_u	40	39	5.71
14	B_g	691	679	0.00
15	B_g	636	625	0.00
16	B_g	442	434	0.00
17	B_u	3642	3580	182.86
18	B_u	3403	3345	195.78
19	B_u	1559	1532	460.01
20	B_u	1387	1363	247.13
21	B_u	1206	1186	119.61
22	B_u	851	836	46.58
23	B_u	450	443	1.02
24	B_u	271	266	25.66

Atom	x (Å)	y (Å)
C1	-0.047	0.766
C2	0.047	-0.766
S3	1.306	1.751
S4	-1.306	-1.751
N5	-1.306	1.225
N6	1.306	-1.225
H7	-2.070	0.548
H8	-1.477	2.222
H9	2.070	-0.548
H10	1.477	-2.222

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5346	1.6731	2.8141	1.3404	2.4071	2.0352	2.0411	2.4912	3.3538
C2	1.5346		2.8141	1.6731	2.4071	1.3404	2.4912	3.3538	2.0352	2.0411
S3	1.6731	2.8141		4.3683	2.6642	2.9760	3.5840	2.8229	2.4221	3.9760
S4	2.8141	1.6731	4.3683		2.9760	2.6642	2.4221	3.9760	3.5840	2.8229
N5	1.3404	2.4071	2.6642	2.9760		3.5814	1.0213	1.0110	3.8133	4.4303
N6	2.4071	1.3404	2.9760	2.6642	3.5814		3.8133	4.4303	1.0213	1.0110
H7	2.0352	2.4912	3.5840	2.4221	1.0213	3.8133		1.7757	4.2827	4.5005
H8	2.0411	3.3538	2.8229	3.9760	1.0110	4.4303	1.7757		4.5005	5.3360
H9	2.4912	2.0352	2.4221	3.5840	3.8133	1.0213	4.2827	4.5005		1.7757
H10	3.3538	2.0411	3.9760	2.8229	4.4303	1.0110	4.5005	5.3360	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.335	C1	C2	N6	113.690
C1	N5	H7	118.124	C1	N5	H8	119.862
C2	C1	S3	122.335	C2	C1	N5	113.690
C2	N6	H9	118.124	C2	N6	H10	119.862
S3	C1	N5	123.974	S4	C2	N6	123.974
H7	N5	H8	122.013	H9	N6	H10	122.013

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B97D3/6-31+G**

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	-0.090
2	C	-0.090
3	S	-0.186
4	S	-0.186
5	N	-0.360
6	N	-0.360
7	H	0.315
8	H	0.321
9	H	0.315
10	H	0.321

	x	y	z
x	16.171	3.232	0.000
y	3.232	14.994	0.000
z	0.000	0.000	7.190

<r²>	259.309
(<r²>)^1/2	16.103

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)