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	hartrees
Energy at 0K	-984.402249
Energy at 298.15K	-984.408337
HF Energy	-984.402249
Nuclear repulsion energy	337.292237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3684	3555	0.00
2	A_g	3418	3298	0.00
3	A_g	1624	1567	0.00
4	A_g	1419	1370	0.00
5	A_g	1330	1284	0.00
6	A_g	950	917	0.00
7	A_g	686	662	0.00
8	A_g	408	393	0.00
9	A_g	332	321	0.00
10	A_u	686	662	12.17
11	A_u	516	498	236.04
12	A_u	388	374	65.10
13	A_u	59	57	7.46
14	B_g	728	703	0.00
15	B_g	667	644	0.00
16	B_g	484	467	0.00
17	B_u	3686	3557	232.36
18	B_u	3427	3307	250.56
19	B_u	1572	1517	555.27
20	B_u	1432	1382	177.70
21	B_u	1229	1186	99.03
22	B_u	878	847	46.21
23	B_u	448	432	1.23
24	B_u	279	269	32.96

Atom	x (Å)	y (Å)
C1	-0.051	0.763
C2	0.051	-0.763
S3	1.303	1.739
S4	-1.303	-1.739
N5	-1.303	1.204
N6	1.303	-1.204
H7	-2.047	0.500
H8	-1.489	2.198
H9	2.047	-0.500
H10	1.489	-2.198

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5295	1.6693	2.7976	1.3274	2.3882	2.0131	2.0317	2.4493	3.3380
C2	1.5295		2.7976	1.6693	2.3882	1.3274	2.4493	3.3380	2.0131	2.0317
S3	1.6693	2.7976		4.3459	2.6607	2.9428	3.5718	2.8300	2.3595	3.9414
S4	2.7976	1.6693	4.3459		2.9428	2.6607	2.3595	3.9414	3.5718	2.8300
N5	1.3274	2.3882	2.6607	2.9428		3.5484	1.0240	1.0115	3.7589	4.4015
N6	2.3882	1.3274	2.9428	2.6607	3.5484		3.7589	4.4015	1.0240	1.0115
H7	2.0131	2.4493	3.5718	2.3595	1.0240	3.7589		1.7872	4.2147	4.4484
H8	2.0317	3.3380	2.8300	3.9414	1.0115	4.4015	1.7872		4.4484	5.3105
H9	2.4493	2.0131	2.3595	3.5718	3.7589	1.0240	4.2147	4.4484		1.7872
H10	3.3380	2.0317	3.9414	2.8300	4.4015	1.0115	4.4484	5.3105	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.933	C1	C2	N6	113.240
C1	N5	H7	117.192	C1	N5	H8	120.004
C2	C1	S3	121.933	C2	C1	N5	113.240
C2	N6	H9	117.192	C2	N6	H10	120.004
S3	C1	N5	124.827	S4	C2	N6	124.827
H7	N5	H8	122.804	H9	N6	H10	122.804

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3PW91/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	-0.007
2	C	-0.007
3	S	-0.244
4	S	-0.244
5	N	-0.007
6	N	-0.007
7	H	0.128
8	H	0.130
9	H	0.128
10	H	0.130

	x	y	z
x	13.979	2.854	0.000
y	2.854	12.365	0.000
z	0.000	0.000	4.339

<r²>	255.666
(<r²>)^1/2	15.990

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)