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	hartrees
Energy at 0K	-984.530135
Energy at 298.15K	-984.536278
HF Energy	-984.530135
Nuclear repulsion energy	339.682708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3734	3576	0.00
2	A_g	3501	3353	0.00
3	A_g	1641	1572	0.00
4	A_g	1449	1387	0.00
5	A_g	1338	1282	0.00
6	A_g	958	918	0.00
7	A_g	689	659	0.00
8	A_g	410	393	0.00
9	A_g	335	321	0.00
10	A_u	682	653	12.88
11	A_u	549	526	249.92
12	A_u	394	377	44.55
13	A_u	51	49	9.46
14	B_g	738	706	0.00
15	B_g	671	643	0.00
16	B_g	520	498	0.00
17	B_u	3736	3578	220.34
18	B_u	3509	3360	249.25
19	B_u	1599	1531	546.91
20	B_u	1454	1392	230.63
21	B_u	1234	1182	128.70
22	B_u	888	850	50.04
23	B_u	448	429	0.89
24	B_u	285	273	30.77

Atom	x (Å)	y (Å)
C1	-0.049	0.761
C2	0.049	-0.761
S3	1.293	1.724
S4	-1.293	-1.724
N5	-1.293	1.202
N6	1.293	-1.202
H7	-2.039	0.515
H8	-1.475	2.189
H9	2.039	-0.515
H10	1.475	-2.189

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5249	1.6517	2.7792	1.3203	2.3776	2.0057	2.0183	2.4471	3.3201
C2	1.5249		2.7792	1.6517	2.3776	1.3203	2.4471	3.3201	2.0057	2.0183
S3	1.6517	2.7792		4.3104	2.6383	2.9262	3.5448	2.8067	2.3606	3.9174
S4	2.7792	1.6517	4.3104		2.9262	2.6383	2.3606	3.9174	3.5448	2.8067
N5	1.3203	2.3776	2.6383	2.9262		3.5309	1.0140	1.0036	3.7488	4.3772
N6	2.3776	1.3203	2.9262	2.6383	3.5309		3.7488	4.3772	1.0140	1.0036
H7	2.0057	2.4471	3.5448	2.3606	1.0140	3.7488		1.7662	4.2068	4.4343
H8	2.0183	3.3201	2.8067	3.9174	1.0036	4.3772	1.7662		4.4343	5.2789
H9	2.4471	2.0057	2.3606	3.5448	3.7488	1.0140	4.2068	4.4343		1.7662
H10	3.3201	2.0183	3.9174	2.8067	4.3772	1.0036	4.4343	5.2789	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.017	C1	C2	N6	113.176
C1	N5	H7	117.866	C1	N5	H8	119.953
C2	C1	S3	122.017	C2	C1	N5	113.176
C2	N6	H9	117.866	C2	N6	H10	119.953
S3	C1	N5	124.807	S4	C2	N6	124.807
H7	N5	H8	122.181	H9	N6	H10	122.181

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B1B95/6-31G(2df,p)

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	0.288
2	C	0.288
3	S	-0.398
4	S	-0.398
5	N	-0.503
6	N	-0.503
7	H	0.310
8	H	0.303
9	H	0.310
10	H	0.303

	x	y	z
x	14.229	2.894	0.000
y	2.894	13.058	0.000
z	0.000	0.000	5.760

<r²>	252.543
(<r²>)^1/2	15.892

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)