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	hartrees
Energy at 0K	-984.101610
Energy at 298.15K	-984.107740
HF Energy	-984.101610
Nuclear repulsion energy	337.891077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3701	3560	0.00
2	A_g	3438	3307	0.00
3	A_g	1637	1575	0.00
4	A_g	1428	1374	0.00
5	A_g	1343	1292	0.00
6	A_g	961	924	0.00
7	A_g	692	666	0.00
8	A_g	412	396	0.00
9	A_g	336	323	0.00
10	A_u	691	665	11.63
11	A_u	522	502	239.01
12	A_u	390	375	63.75
13	A_u	59	56	7.58
14	B_g	733	705	0.00
15	B_g	671	645	0.00
16	B_g	490	471	0.00
17	B_u	3704	3562	240.36
18	B_u	3447	3316	256.39
19	B_u	1584	1524	573.29
20	B_u	1441	1387	181.50
21	B_u	1236	1189	100.33
22	B_u	886	852	47.56
23	B_u	451	434	1.23
24	B_u	284	273	32.33

Atom	x (Å)	y (Å)
C1	-0.052	0.762
C2	0.052	-0.762
S3	1.301	1.735
S4	-1.301	-1.735
N5	-1.301	1.202
N6	1.301	-1.202
H7	-2.044	0.499
H8	-1.485	2.195
H9	2.044	-0.499
H10	1.485	-2.195

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5271	1.6665	2.7921	1.3247	2.3843	2.0101	2.0275	2.4457	3.3327
C2	1.5271		2.7921	1.6665	2.3843	1.3247	2.4457	3.3327	2.0101	2.0275
S3	1.6665	2.7921		4.3375	2.6564	2.9367	3.5667	2.8242	2.3539	3.9348
S4	2.7921	1.6665	4.3375		2.9367	2.6564	2.3539	3.9348	3.5667	2.8242
N5	1.3247	2.3843	2.6564	2.9367		3.5423	1.0231	1.0107	3.7527	4.3936
N6	2.3843	1.3247	2.9367	2.6564	3.5423		3.7527	4.3936	1.0231	1.0107
H7	2.0101	2.4457	3.5667	2.3539	1.0231	3.7527		1.7866	4.2085	4.4402
H8	2.0275	3.3327	2.8242	3.9348	1.0107	4.3936	1.7866		4.4402	5.3012
H9	2.4457	2.0101	2.3539	3.5667	3.7527	1.0231	4.2085	4.4402		1.7866
H10	3.3327	2.0275	3.9348	2.8242	4.3936	1.0107	4.4402	5.3012	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.858	C1	C2	N6	113.265
C1	N5	H7	117.197	C1	N5	H8	119.884
C2	C1	S3	121.858	C2	C1	N5	113.265
C2	N6	H9	117.197	C2	N6	H10	119.884
S3	C1	N5	124.877	S4	C2	N6	124.877
H7	N5	H8	122.919	H9	N6	H10	122.919

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.006
2	C	-0.006
3	S	-0.243
4	S	-0.243
5	N	-0.007
6	N	-0.007
7	H	0.127
8	H	0.129
9	H	0.127
10	H	0.129

	x	y	z
x	13.941	2.826	0.000
y	2.826	12.290	0.000
z	0.000	0.000	4.340

<r²>	254.898
(<r²>)^1/2	15.966

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)