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	hartrees
Energy at 0K	-984.618897
Energy at 298.15K	-984.625072
HF Energy	-984.618897
Nuclear repulsion energy	339.327079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3716	3565	0.00
2	A_g	3472	3330	0.00
3	A_g	1636	1569	0.00
4	A_g	1444	1385	0.00
5	A_g	1341	1287	0.00
6	A_g	959	919	0.00
7	A_g	689	661	0.00
8	A_g	414	398	0.00
9	A_g	337	323	0.00
10	A_u	687	659	12.81
11	A_u	540	518	218.70
12	A_u	393	377	55.35
13	A_u	53	51	8.11
14	B_g	738	708	0.00
15	B_g	675	648	0.00
16	B_g	511	490	0.00
17	B_u	3718	3566	211.90
18	B_u	3480	3338	248.23
19	B_u	1595	1530	531.80
20	B_u	1445	1386	272.49
21	B_u	1245	1194	120.46
22	B_u	886	849	52.17
23	B_u	454	435	0.96
24	B_u	286	274	30.74

Atom	x (Å)	y (Å)
C1	-0.050	0.761
C2	0.050	-0.761
S3	1.294	1.727
S4	-1.294	-1.727
N5	-1.294	1.202
N6	1.294	-1.202
H7	-2.038	0.513
H8	-1.476	2.189
H9	2.038	-0.513
H10	1.476	-2.189

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5248	1.6560	2.7816	1.3201	2.3796	2.0033	2.0182	2.4462	3.3213
C2	1.5248		2.7816	1.6560	2.3796	1.3201	2.4462	3.3213	2.0033	2.0182
S3	1.6560	2.7816		4.3167	2.6413	2.9297	3.5469	2.8090	2.3603	3.9203
S4	2.7816	1.6560	4.3167		2.9297	2.6413	2.3603	3.9203	3.5469	2.8090
N5	1.3201	2.3796	2.6413	2.9297		3.5335	1.0144	1.0030	3.7481	4.3793
N6	2.3796	1.3201	2.9297	2.6413	3.5335		3.7481	4.3793	1.0144	1.0030
H7	2.0033	2.4462	3.5469	2.3603	1.0144	3.7481		1.7677	4.2035	4.4330
H8	2.0182	3.3213	2.8090	3.9203	1.0030	4.3793	1.7677		4.4330	5.2805
H9	2.4462	2.0033	2.3603	3.5469	3.7481	1.0144	4.2035	4.4330		1.7677
H10	3.3213	2.0182	3.9203	2.8090	4.3793	1.0030	4.4330	5.2805	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.920	C1	C2	N6	113.336
C1	N5	H7	117.614	C1	N5	H8	120.008
C2	C1	S3	121.920	C2	C1	N5	113.336
C2	N6	H9	117.614	C2	N6	H10	120.008
S3	C1	N5	124.744	S4	C2	N6	124.744
H7	N5	H8	122.378	H9	N6	H10	122.378

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: mPW1PW91/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	0.089
2	C	0.089
3	S	-0.311
4	S	-0.311
5	N	-0.107
6	N	-0.107
7	H	0.167
8	H	0.162
9	H	0.167
10	H	0.162

	x	y	z
x	15.014	2.860	0.000
y	2.860	13.707	0.000
z	0.000	0.000	6.091

<r²>	253.316
(<r²>)^1/2	15.916

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)