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	hartrees
Energy at 0K	-984.497801
Energy at 298.15K	-984.503892
HF Energy	-984.497801
Nuclear repulsion energy	338.352705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3721	3532	0.00
2	A_g	3512	3334	0.00
3	A_g	1674	1589	0.00
4	A_g	1470	1395	0.00
5	A_g	1351	1283	0.00
6	A_g	969	920	0.00
7	A_g	689	654	0.00
8	A_g	423	401	0.00
9	A_g	338	321	0.00
10	A_u	671	637	12.08
11	A_u	533	506	370.81
12	A_u	390	370	48.98
13	A_u	46	43	8.92
14	B_g	725	688	0.00
15	B_g	662	629	0.00
16	B_g	505	480	0.00
17	B_u	3723	3534	207.26
18	B_u	3519	3340	229.19
19	B_u	1634	1551	539.75
20	B_u	1468	1394	246.08
21	B_u	1250	1187	133.45
22	B_u	892	847	57.56
23	B_u	460	437	1.04
24	B_u	286	272	27.56

Atom	x (Å)	y (Å)
C1	-0.047	0.762
C2	0.047	-0.762
S3	1.294	1.737
S4	-1.294	-1.737
N5	-1.294	1.209
N6	1.294	-1.209
H7	-2.055	0.537
H8	-1.471	2.200
H9	2.055	-0.537
H10	1.471	-2.200

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5268	1.6581	2.7922	1.3242	2.3841	2.0206	2.0237	2.4715	3.3288
C2	1.5268		2.7922	1.6581	2.3841	1.3242	2.4715	3.3288	2.0206	2.0237
S3	1.6581	2.7922		4.3313	2.6411	2.9456	3.5578	2.8033	2.3974	3.9411
S4	2.7922	1.6581	4.3313		2.9456	2.6411	2.3974	3.9411	3.5578	2.8033
N5	1.3242	2.3841	2.6411	2.9456		3.5416	1.0159	1.0072	3.7769	4.3895
N6	2.3841	1.3242	2.9456	2.6411	3.5416		3.7769	4.3895	1.0159	1.0072
H7	2.0206	2.4715	3.5578	2.3974	1.0159	3.7769		1.7637	4.2486	4.4638
H8	2.0237	3.3288	2.8033	3.9411	1.0072	4.3895	1.7637		4.4638	5.2935
H9	2.4715	2.0206	2.3974	3.5578	3.7769	1.0159	4.2486	4.4638		1.7637
H10	3.3288	2.0237	3.9411	2.8033	4.3895	1.0072	4.4638	5.2935	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.438	C1	C2	N6	113.297
C1	N5	H7	118.825	C1	N5	H8	119.845
C2	C1	S3	122.438	C2	C1	N5	113.297
C2	N6	H9	118.825	C2	N6	H10	119.845
S3	C1	N5	124.265	S4	C2	N6	124.265
H7	N5	H8	121.331	H9	N6	H10	121.331

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B1B95/6-31G*

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	0.127
2	C	0.127
3	S	-0.203
4	S	-0.203
5	N	-0.698
6	N	-0.698
7	H	0.391
8	H	0.383
9	H	0.391
10	H	0.383

	x	y	z
x	13.937	3.149	0.000
y	3.149	12.305	0.000
z	0.000	0.000	4.514

<r²>	254.639
(<r²>)^1/2	15.957

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)