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	hartrees
Energy at 0K	-984.515432
Energy at 298.15K	-984.521593
HF Energy	-984.515432
Nuclear repulsion energy	338.673035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3703	3536	0.00
2	A_g	3486	3329	0.00
3	A_g	1642	1568	0.00
4	A_g	1443	1378	0.00
5	A_g	1345	1284	0.00
6	A_g	968	925	0.00
7	A_g	686	655	0.00
8	A_g	423	404	0.00
9	A_g	337	322	0.00
10	A_u	658	629	3.21
11	A_u	540	516	247.71
12	A_u	394	376	56.46
13	A_u	47	45	9.60
14	B_g	732	699	0.00
15	B_g	655	625	0.00
16	B_g	509	487	0.00
17	B_u	3704	3538	226.05
18	B_u	3494	3337	273.32
19	B_u	1605	1533	557.91
20	B_u	1442	1377	348.98
21	B_u	1241	1186	127.82
22	B_u	895	855	65.34
23	B_u	463	443	0.65
24	B_u	290	277	25.13

Atom	x (Å)	y (Å)
C1	-0.049	0.765
C2	0.049	-0.765
S3	1.293	1.731
S4	-1.293	-1.731
N5	-1.293	1.215
N6	1.293	-1.215
H7	-2.054	0.546
H8	-1.459	2.207
H9	2.054	-0.546
H10	1.459	-2.207

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5333	1.6531	2.7894	1.3231	2.3918	2.0169	2.0170	2.4777	3.3324
C2	1.5333		2.7894	1.6531	2.3918	1.3231	2.4777	3.3324	2.0169	2.0170
S3	1.6531	2.7894		4.3215	2.6364	2.9466	3.5499	2.7928	2.4015	3.9415
S4	2.7894	1.6531	4.3215		2.9466	2.6364	2.4015	3.9415	3.5499	2.7928
N5	1.3231	2.3918	2.6364	2.9466		3.5484	1.0131	1.0053	3.7816	4.3912
N6	2.3918	1.3231	2.9466	2.6364	3.5484		3.7816	4.3912	1.0131	1.0053
H7	2.0169	2.4777	3.5499	2.4015	1.0131	3.7816		1.7633	4.2501	4.4632
H8	2.0170	3.3324	2.7928	3.9415	1.0053	4.3912	1.7633		4.4632	5.2911
H9	2.4777	2.0169	2.4015	3.5499	3.7816	1.0131	4.2501	4.4632		1.7633
H10	3.3324	2.0170	3.9415	2.7928	4.3912	1.0053	4.4632	5.2911	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.140	C1	C2	N6	113.520
C1	N5	H7	118.797	C1	N5	H8	119.435
C2	C1	S3	122.140	C2	C1	N5	113.520
C2	N6	H9	118.797	C2	N6	H10	119.435
S3	C1	N5	124.340	S4	C2	N6	124.340
H7	N5	H8	121.768	H9	N6	H10	121.768

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: M06-2X/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	0.101
2	C	0.101
3	S	-0.294
4	S	-0.294
5	N	-0.254
6	N	-0.254
7	H	0.229
8	H	0.219
9	H	0.229
10	H	0.219

	x	y	z
x	15.289	2.980	0.000
y	2.980	13.483	0.000
z	0.000	0.000	6.130

<r²>	254.570
(<r²>)^1/2	15.955

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)