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	hartrees
Energy at 0K	-984.528060
Energy at 298.15K	-984.534135
HF Energy	-984.528060
Nuclear repulsion energy	336.274648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3697	3552	0.00
2	A_g	3475	3339	0.00
3	A_g	1642	1577	0.00
4	A_g	1439	1382	0.00
5	A_g	1324	1272	0.00
6	A_g	944	907	0.00
7	A_g	677	651	0.00
8	A_g	417	401	0.00
9	A_g	334	321	0.00
10	A_u	669	643	15.48
11	A_u	533	512	332.97
12	A_u	390	374	46.76
13	A_u	51	49	8.84
14	B_g	721	693	0.00
15	B_g	659	633	0.00
16	B_g	506	486	0.00
17	B_u	3698	3553	201.75
18	B_u	3481	3345	217.70
19	B_u	1603	1540	504.23
20	B_u	1434	1378	235.40
21	B_u	1238	1189	123.28
22	B_u	864	830	59.42
23	B_u	458	440	1.13
24	B_u	281	270	29.33

Atom	x (Å)	y (Å)
C1	-0.050	0.766
C2	0.050	-0.766
S3	1.302	1.750
S4	-1.302	-1.750
N5	-1.302	1.216
N6	1.302	-1.216
H7	-2.061	0.539
H8	-1.476	2.210
H9	2.061	-0.539
H10	1.476	-2.210

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5343	1.6720	2.8095	1.3306	2.3990	2.0240	2.0295	2.4815	3.3436
C2	1.5343		2.8095	1.6720	2.3990	1.3306	2.4815	3.3436	2.0240	2.0295
S3	1.6720	2.8095		4.3616	2.6576	2.9661	3.5743	2.8154	2.4111	3.9632
S4	2.8095	1.6720	4.3616		2.9661	2.6576	2.4111	3.9632	3.5743	2.8154
N5	1.3306	2.3990	2.6576	2.9661		3.5633	1.0177	1.0085	3.7934	4.4106
N6	2.3990	1.3306	2.9661	2.6576	3.5633		3.7934	4.4106	1.0177	1.0085
H7	2.0240	2.4815	3.5743	2.4111	1.0177	3.7934		1.7705	4.2608	4.4793
H8	2.0295	3.3436	2.8154	3.9632	1.0085	4.4106	1.7705		4.4793	5.3144
H9	2.4815	2.0240	2.4111	3.5743	3.7934	1.0177	4.2608	4.4793		1.7705
H10	3.3436	2.0295	3.9632	2.8154	4.4106	1.0085	4.4793	5.3144	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.327	C1	C2	N6	113.539
C1	N5	H7	118.448	C1	N5	H8	119.744
C2	C1	S3	122.327	C2	C1	N5	113.539
C2	N6	H9	118.448	C2	N6	H10	119.744
S3	C1	N5	124.134	S4	C2	N6	124.134
H7	N5	H8	121.808	H9	N6	H10	121.808

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYPultrafine/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	0.141
2	C	0.141
3	S	-0.220
4	S	-0.220
5	N	-0.524
6	N	-0.524
7	H	0.303
8	H	0.301
9	H	0.303
10	H	0.301

	x	y	z
x	14.116	3.187	0.000
y	3.187	12.669	0.000
z	0.000	0.000	4.543

<r²>	257.751
(<r²>)^1/2	16.055

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)