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	hartrees
Energy at 0K	-984.096942
Energy at 298.15K	-984.103083
HF Energy	-984.096942
Nuclear repulsion energy	338.496323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3716	3565	0.00
2	A_g	3480	3338	0.00
3	A_g	1646	1579	0.00
4	A_g	1450	1391	0.00
5	A_g	1342	1287	0.00
6	A_g	958	919	0.00
7	A_g	690	662	0.00
8	A_g	417	400	0.00
9	A_g	338	324	0.00
10	A_u	676	649	18.92
11	A_u	537	515	317.58
12	A_u	389	373	50.94
13	A_u	47	45	9.15
14	B_g	726	697	0.00
15	B_g	662	635	0.00
16	B_g	512	491	0.00
17	B_u	3718	3567	219.99
18	B_u	3487	3346	266.99
19	B_u	1604	1539	552.15
20	B_u	1450	1391	269.71
21	B_u	1243	1193	146.51
22	B_u	886	850	61.79
23	B_u	460	442	1.87
24	B_u	284	272	30.22

Atom	x (Å)	y (Å)
C1	-0.050	0.763
C2	0.050	-0.763
S3	1.296	1.734
S4	-1.296	-1.734
N5	-1.296	1.205
N6	1.296	-1.205
H7	-2.046	0.519
H8	-1.477	2.195
H9	2.046	-0.519
H10	1.477	-2.195

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5290	1.6597	2.7905	1.3222	2.3841	2.0111	2.0213	2.4567	3.3282
C2	1.5290		2.7905	1.6597	2.3841	1.3222	2.4567	3.3282	2.0111	2.0213
S3	1.6597	2.7905		4.3295	2.6455	2.9389	3.5562	2.8108	2.3742	3.9327
S4	2.7905	1.6597	4.3295		2.9389	2.6455	2.3742	3.9327	3.5562	2.8108
N5	1.3222	2.3841	2.6455	2.9389		3.5392	1.0167	1.0060	3.7604	4.3869
N6	2.3841	1.3222	2.9389	2.6455	3.5392		3.7604	4.3869	1.0167	1.0060
H7	2.0111	2.4567	3.5562	2.3742	1.0167	3.7604		1.7700	4.2216	4.4465
H8	2.0213	3.3282	2.8108	3.9327	1.0060	4.3869	1.7700		4.4465	5.2903
H9	2.4567	2.0111	2.3742	3.5562	3.7604	1.0167	4.2216	4.4465		1.7700
H10	3.3282	2.0213	3.9327	2.8108	4.3869	1.0060	4.4465	5.2903	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.067	C1	C2	N6	113.276
C1	N5	H7	118.009	C1	N5	H8	119.883
C2	C1	S3	122.067	C2	C1	N5	113.276
C2	N6	H9	118.009	C2	N6	H10	119.883
S3	C1	N5	124.657	S4	C2	N6	124.657
H7	N5	H8	122.109	H9	N6	H10	122.109

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBE1PBE/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	-0.005
2	C	-0.005
3	S	-0.155
4	S	-0.155
5	N	-0.376
6	N	-0.376
7	H	0.268
8	H	0.269
9	H	0.268
10	H	0.269

	x	y	z
x	14.722	3.360	0.000
y	3.360	13.502	0.000
z	0.000	0.000	4.578

<r²>	255.038
(<r²>)^1/2	15.970

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)