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	hartrees
Energy at 0K	-983.984359
Energy at 298.15K	-983.990283
HF Energy	-983.984359
Nuclear repulsion energy	335.323169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3579	3558	0.00
2	A_g	3266	3247	0.00
3	A_g	1566	1557	0.00
4	A_g	1363	1355	0.00
5	A_g	1279	1272	0.00
6	A_g	914	908	0.00
7	A_g	669	665	0.00
8	A_g	395	393	0.00
9	A_g	321	319	0.00
10	A_u	683	679	13.61
11	A_u	484	481	192.05
12	A_u	372	370	72.78
13	A_u	63	62	5.70
14	B_g	709	705	0.00
15	B_g	652	648	0.00
16	B_g	452	450	0.00
17	B_u	3582	3561	194.50
18	B_u	3275	3256	263.28
19	B_u	1513	1504	475.60
20	B_u	1381	1373	166.72
21	B_u	1191	1184	80.72
22	B_u	851	846	35.19
23	B_u	431	428	1.58
24	B_u	272	270	34.21

Atom	x (Å)	y (Å)
C1	-0.051	0.765
C2	0.051	-0.765
S3	1.313	1.748
S4	-1.313	-1.748
N5	-1.313	1.205
N6	1.313	-1.205
H7	-2.052	0.479
H8	-1.508	2.205
H9	2.052	-0.479
H10	1.508	-2.205

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5338	1.6814	2.8129	1.3370	2.3960	2.0214	2.0487	2.4427	3.3545
C2	1.5338		2.8129	1.6814	2.3960	1.3370	2.4427	3.3545	2.0214	2.0487
S3	1.6814	2.8129		4.3734	2.6824	2.9530	3.5966	2.8579	2.3461	3.9584
S4	2.8129	1.6814	4.3734		2.9530	2.6824	2.3461	3.9584	3.5966	2.8579
N5	1.3370	2.3960	2.6824	2.9530		3.5644	1.0354	1.0194	3.7626	4.4257
N6	2.3960	1.3370	2.9530	2.6824	3.5644		3.7626	4.4257	1.0354	1.0194
H7	2.0214	2.4427	3.5966	2.3461	1.0354	3.7626		1.8103	4.2135	4.4579
H8	2.0487	3.3545	2.8579	3.9584	1.0194	4.4257	1.8103		4.4579	5.3429
H9	2.4427	2.0214	2.3461	3.5966	3.7626	1.0354	4.2135	4.4579		1.8103
H10	3.3545	2.0487	3.9584	2.8579	4.4257	1.0194	4.4579	5.3429	1.8103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.998	C1	C2	N6	112.973
C1	N5	H7	116.290	C1	N5	H8	120.180
C2	C1	S3	121.998	C2	C1	N5	112.973
C2	N6	H9	116.290	C2	N6	H10	120.180
S3	C1	N5	125.029	S4	C2	N6	125.029
H7	N5	H8	123.531	H9	N6	H10	123.531

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBE/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	-0.025
2	C	-0.025
3	S	-0.229
4	S	-0.229
5	N	0.032
6	N	0.032
7	H	0.109
8	H	0.113
9	H	0.109
10	H	0.113

	x	y	z
x	14.293	2.743	0.000
y	2.743	13.087	0.000
z	0.000	0.000	4.374

<r²>	258.181
(<r²>)^1/2	16.068

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)