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	hartrees
Energy at 0K	-981.461561
Energy at 298.15K	-981.467701
HF Energy	-981.461561
Nuclear repulsion energy	339.316022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3571	3532	0.00
2	A_g	3143	3109	0.00
3	A_g	1604	1586	0.00
4	A_g	1332	1317	0.00
5	A_g	1296	1282	0.00
6	A_g	929	919	0.00
7	A_g	691	683	0.00
8	A_g	403	398	0.00
9	A_g	330	327	0.00
10	A_u	729	721	29.29
11	A_u	532	526	191.64
12	A_u	377	373	61.99
13	A_u	77	76	5.30
14	B_g	747	739	0.00
15	B_g	667	660	0.00
16	B_g	504	498	0.00
17	B_u	3573	3534	238.91
18	B_u	3162	3127	417.19
19	B_u	1550	1533	431.93
20	B_u	1365	1350	289.99
21	B_u	1187	1174	78.33
22	B_u	874	864	29.87
23	B_u	431	426	4.26
24	B_u	291	288	39.12

Atom	x (Å)	y (Å)
C1	-0.053	0.756
C2	0.053	-0.756
S3	1.308	1.718
S4	-1.308	-1.718
N5	-1.308	1.173
N6	1.308	-1.173
H7	-2.013	0.401
H8	-1.524	2.171
H9	2.013	-0.401
H10	1.524	-2.171

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5162	1.6662	2.7736	1.3219	2.3610	1.9922	2.0411	2.3684	3.3254
C2	1.5162		2.7736	1.6662	2.3610	1.3219	2.3684	3.3254	1.9922	2.0411
S3	1.6662	2.7736		4.3174	2.6715	2.8906	3.5727	2.8681	2.2326	3.8946
S4	2.7736	1.6662	4.3174		2.8906	2.6715	2.2326	3.8946	3.5727	2.8681
N5	1.3219	2.3610	2.6715	2.8906		3.5135	1.0463	1.0213	3.6751	4.3822
N6	2.3610	1.3219	2.8906	2.6715	3.5135		3.6751	4.3822	1.0463	1.0213
H7	1.9922	2.3684	3.5727	2.2326	1.0463	3.6751		1.8368	4.1058	4.3737
H8	2.0411	3.3254	2.8681	3.8946	1.0213	4.3822	1.8368		4.3737	5.3056
H9	2.3684	1.9922	2.2326	3.5727	3.6751	1.0463	4.1058	4.3737		1.8368
H10	3.3254	2.0411	3.8946	2.8681	4.3822	1.0213	4.3737	5.3056	1.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.206	C1	C2	N6	112.410
C1	N5	H7	114.032	C1	N5	H8	120.626
C2	C1	S3	121.206	C2	C1	N5	112.410
C2	N6	H9	114.032	C2	N6	H10	120.626
S3	C1	N5	126.384	S4	C2	N6	126.384
H7	N5	H8	125.342	H9	N6	H10	125.342

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: LSDA/cc-pVDZ

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	-0.051
2	C	-0.051
3	S	-0.220
4	S	-0.220
5	N	-0.004
6	N	-0.004
7	H	0.132
8	H	0.143
9	H	0.132
10	H	0.143

	x	y	z
x	14.020	2.578	0.000
y	2.578	12.810	0.000
z	0.000	0.000	4.336

<r²>	252.145
(<r²>)^1/2	15.879

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)