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	hartrees
Energy at 0K	-984.070910
Energy at 298.15K	-984.076858
HF Energy	-984.070910
Nuclear repulsion energy	336.676954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3590	3565	0.00
2	A_g	3312	3289	0.00
3	A_g	1562	1551	0.00
4	A_g	1380	1371	0.00
5	A_g	1275	1266	0.00
6	A_g	908	902	0.00
7	A_g	666	661	0.00
8	A_g	399	396	0.00
9	A_g	323	321	0.00
10	A_u	672	667	12.30
11	A_u	493	489	183.73
12	A_u	376	373	65.32
13	A_u	56	56	6.07
14	B_g	705	701	0.00
15	B_g	654	649	0.00
16	B_g	464	461	0.00
17	B_u	3593	3568	176.63
18	B_u	3320	3297	242.26
19	B_u	1521	1510	472.44
20	B_u	1387	1378	202.18
21	B_u	1197	1188	99.24
22	B_u	847	841	37.65
23	B_u	434	431	1.18
24	B_u	275	273	30.77

Atom	x (Å)	y (Å)
C1	-0.049	0.763
C2	0.049	-0.763
S3	1.306	1.740
S4	-1.306	-1.740
N5	-1.306	1.207
N6	1.306	-1.207
H7	-2.050	0.500
H8	-1.495	2.202
H9	2.050	-0.500
H10	1.495	-2.202

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5294	1.6713	2.8012	1.3331	2.3917	2.0182	2.0396	2.4503	3.3433
C2	1.5294		2.8012	1.6713	2.3917	1.3331	2.4503	3.3433	2.0182	2.0396
S3	1.6713	2.8012		4.3521	2.6666	2.9475	3.5787	2.8390	2.3603	3.9469
S4	2.8012	1.6713	4.3521		2.9475	2.6666	2.3603	3.9469	3.5787	2.8390
N5	1.3331	2.3917	2.6666	2.9475		3.5575	1.0267	1.0126	3.7658	4.4126
N6	2.3917	1.3331	2.9475	2.6666	3.5575		3.7658	4.4126	1.0267	1.0126
H7	2.0182	2.4503	3.5787	2.3603	1.0267	3.7658		1.7909	4.2208	4.4574
H8	2.0396	3.3433	2.8390	3.9469	1.0126	4.4126	1.7909		4.4574	5.3232
H9	2.4503	2.0182	2.3603	3.5787	3.7658	1.0267	4.2208	4.4574		1.7909
H10	3.3433	2.0396	3.9469	2.8390	4.4126	1.0126	4.4574	5.3232	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.071	C1	C2	N6	113.170
C1	N5	H7	116.979	C1	N5	H8	120.185
C2	C1	S3	122.071	C2	C1	N5	113.170
C2	N6	H9	116.979	C2	N6	H10	120.185
S3	C1	N5	124.759	S4	C2	N6	124.759
H7	N5	H8	122.837	H9	N6	H10	122.837

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/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	0.071
2	C	0.071
3	S	-0.287
4	S	-0.287
5	N	-0.098
6	N	-0.098
7	H	0.155
8	H	0.159
9	H	0.155
10	H	0.159

	x	y	z
x	15.499	2.811	0.000
y	2.811	14.594	0.000
z	0.000	0.000	6.159

<r²>	256.805
(<r²>)^1/2	16.025

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)