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	hartrees
Energy at 0K	-979.766815
Energy at 298.15K	-979.773257
HF Energy	-979.766815
Nuclear repulsion energy	338.033077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3644	3480	0.00
2	A_g	3417	3263	0.00
3	A_g	1666	1591	0.00
4	A_g	1475	1409	0.00
5	A_g	1338	1278	0.00
6	A_g	947	904	0.00
7	A_g	673	643	0.00
8	A_g	425	406	0.00
9	A_g	344	329	0.00
10	A_u	769	734	524.09
11	A_u	666	636	17.66
12	A_u	405	387	30.02
13	A_u	67	64	13.03
14	B_g	796	760	0.00
15	B_g	684	654	0.00
16	B_g	666	636	0.00
17	B_u	3646	3481	199.73
18	B_u	3425	3271	250.05
19	B_u	1641	1567	475.89
20	B_u	1471	1404	302.76
21	B_u	1282	1224	125.67
22	B_u	893	853	55.53
23	B_u	464	444	2.85
24	B_u	297	284	27.06

Atom	x (Å)	y (Å)
C1	-0.051	0.767
C2	0.051	-0.767
S3	1.301	1.725
S4	-1.301	-1.725
N5	-1.301	1.213
N6	1.301	-1.213
H7	-2.062	0.530
H8	-1.482	2.208
H9	2.062	-0.530
H10	1.482	-2.208

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5368	1.6573	2.7876	1.3266	2.3969	2.0248	2.0307	2.4795	3.3465
C2	1.5368		2.7876	1.6573	2.3969	1.3266	2.4795	3.3465	2.0248	2.0307
S3	1.6573	2.7876		4.3213	2.6514	2.9378	3.5690	2.8241	2.3803	3.9374
S4	2.7876	1.6573	4.3213		2.9378	2.6514	2.3803	3.9374	3.5690	2.8241
N5	1.3266	2.3969	2.6514	2.9378		3.5564	1.0227	1.0117	3.7875	4.4094
N6	2.3969	1.3266	2.9378	2.6514	3.5564		3.7875	4.4094	1.0227	1.0117
H7	2.0248	2.4795	3.5690	2.3803	1.0227	3.7875		1.7755	4.2584	4.4784
H8	2.0307	3.3465	2.8241	3.9374	1.0117	4.4094	1.7755		4.4784	5.3182
H9	2.4795	2.0248	2.3803	3.5690	3.7875	1.0227	4.2584	4.4784		1.7755
H10	3.3465	2.0307	3.9374	2.8241	4.4094	1.0117	4.4784	5.3182	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.509	C1	C2	N6	113.469
C1	N5	H7	118.485	C1	N5	H8	119.959
C2	C1	S3	121.509	C2	C1	N5	113.469
C2	N6	H9	118.485	C2	N6	H10	119.959
S3	C1	N5	125.022	S4	C2	N6	125.022
H7	N5	H8	121.556	H9	N6	H10	121.556

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B1B95/3-21G*

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	0.118
2	C	0.118
3	S	-0.110
4	S	-0.110
5	N	-0.750
6	N	-0.750
7	H	0.377
8	H	0.365
9	H	0.377
10	H	0.365

	x	y	z
x	13.210	3.105	0.000
y	3.105	11.408	0.000
z	0.000	0.000	3.657

<r²>	254.535
(<r²>)^1/2	15.954

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)