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	hartrees
Energy at 0K	-984.604127
Energy at 298.15K	-984.610245
HF Energy	-984.604127
Nuclear repulsion energy	338.995825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3720	3572	0.00
2	A_g	3496	3356	0.00
3	A_g	1648	1582	0.00
4	A_g	1449	1392	0.00
5	A_g	1340	1287	0.00
6	A_g	959	921	0.00
7	A_g	688	660	0.00
8	A_g	418	401	0.00
9	A_g	337	324	0.00
10	A_u	669	642	13.90
11	A_u	536	514	327.08
12	A_u	388	372	46.86
13	A_u	41	40	9.29
14	B_g	722	693	0.00
15	B_g	657	631	0.00
16	B_g	511	491	0.00
17	B_u	3722	3574	212.28
18	B_u	3503	3363	260.97
19	B_u	1608	1544	537.53
20	B_u	1447	1389	279.54
21	B_u	1241	1192	146.16
22	B_u	888	853	59.99
23	B_u	459	441	1.62
24	B_u	285	274	28.01

Atom	x (Å)	y (Å)
C1	-0.049	0.762
C2	0.049	-0.762
S3	1.293	1.732
S4	-1.293	-1.732
N5	-1.293	1.205
N6	1.293	-1.205
H7	-2.046	0.525
H8	-1.472	2.193
H9	2.046	-0.525
H10	1.472	-2.193

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5268	1.6558	2.7869	1.3213	2.3809	2.0109	2.0183	2.4577	3.3231
C2	1.5268		2.7869	1.6558	2.3809	1.3213	2.4577	3.3231	2.0109	2.0183
S3	1.6558	2.7869		4.3228	2.6400	2.9363	3.5505	2.8036	2.3782	3.9286
S4	2.7869	1.6558	4.3228		2.9363	2.6400	2.3782	3.9286	3.5505	2.8036
N5	1.3213	2.3809	2.6400	2.9363		3.5352	1.0140	1.0041	3.7602	4.3808
N6	2.3809	1.3213	2.9363	2.6400	3.5352		3.7602	4.3808	1.0140	1.0041
H7	2.0109	2.4577	3.5505	2.3782	1.0140	3.7602		1.7642	4.2234	4.4449
H8	2.0183	3.3231	2.8036	3.9286	1.0041	4.3808	1.7642		4.4449	5.2822
H9	2.4577	2.0109	2.3782	3.5505	3.7602	1.0140	4.2234	4.4449		1.7642
H10	3.3231	2.0183	3.9286	2.8036	4.3808	1.0041	4.4449	5.2822	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.198	C1	C2	N6	113.236
C1	N5	H7	118.290	C1	N5	H8	119.821
C2	C1	S3	122.198	C2	C1	N5	113.236
C2	N6	H9	118.290	C2	N6	H10	119.821
S3	C1	N5	124.566	S4	C2	N6	124.566
H7	N5	H8	121.889	H9	N6	H10	121.889

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B1B95/6-311G**

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	-0.004
2	C	-0.004
3	S	-0.153
4	S	-0.153
5	N	-0.387
6	N	-0.387
7	H	0.273
8	H	0.272
9	H	0.273
10	H	0.272

	x	y	z
x	14.687	3.365	0.000
y	3.365	13.447	0.000
z	0.000	0.000	4.568

<r²>	254.267
(<r²>)^1/2	15.946

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)