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	hartrees
Energy at 0K	-984.138323
Energy at 298.15K
HF Energy	-983.834630
Nuclear repulsion energy	336.823849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3696	3527	0.00
2	A_g	3489	3330	0.00
3	A_g	1634	1559	0.00
4	A_g	1436	1370	0.00
5	A_g	1327	1267	0.00
6	A_g	944	901	0.00
7	A_g	678	647	0.00
8	A_g	417	398	0.00
9	A_g	334	319	0.00
10	A_u	652	622	7.91
11	A_u	440	420	308.90
12	A_u	367	350	27.06
13	A_u	32i	31i	4.02
14	B_g	672	641	0.00
15	B_g	640	611	0.00
16	B_g	428	409	0.00
17	B_u	3697	3529	210.02
18	B_u	3495	3336	228.57
19	B_u	1603	1530	459.56
20	B_u	1421	1356	303.31
21	B_u	1240	1184	111.98
22	B_u	868	829	46.31
23	B_u	458	437	0.77
24	B_u	280	267	25.43

Atom	x (Å)	y (Å)
C1	-0.049	0.763
C2	0.049	-0.763
S3	1.300	1.746
S4	-1.300	-1.746
N5	-1.300	1.214
N6	1.300	-1.214
H7	-2.059	0.540
H8	-1.474	2.205
H9	2.059	-0.540
H10	1.474	-2.205

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5289	1.6696	2.8038	1.3302	2.3934	2.0219	2.0272	2.4779	3.3355
C2	1.5289		2.8038	1.6696	2.3934	1.3302	2.4779	3.3355	2.0219	2.0272
S3	1.6696	2.8038		4.3543	2.6547	2.9601	3.5688	2.8121	2.4089	3.9546
S4	2.8038	1.6696	4.3543		2.9601	2.6547	2.4089	3.9546	3.5688	2.8121
N5	1.3302	2.3934	2.6547	2.9601		3.5578	1.0142	1.0058	3.7894	4.4027
N6	2.3934	1.3302	2.9601	2.6547	3.5578		3.7894	4.4027	1.0142	1.0058
H7	2.0219	2.4779	3.5688	2.4089	1.0142	3.7894		1.7639	4.2565	4.4737
H8	2.0272	3.3355	2.8121	3.9546	1.0058	4.4027	1.7639		4.4737	5.3041
H9	2.4779	2.0219	2.4089	3.5688	3.7894	1.0142	4.2565	4.4737		1.7639
H10	3.3355	2.0272	3.9546	2.8121	4.4027	1.0058	4.4737	5.3041	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.411	C1	C2	N6	113.490
C1	N5	H7	118.561	C1	N5	H8	119.765
C2	C1	S3	122.411	C2	C1	N5	113.490
C2	N6	H9	118.561	C2	N6	H10	119.765
S3	C1	N5	124.098	S4	C2	N6	124.098
H7	N5	H8	121.674	H9	N6	H10	121.674

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B2PLYP/TZVP

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	-0.018
2	C	-0.018
3	S	-0.221
4	S	-0.221
5	N	-0.260
6	N	-0.260
7	H	0.246
8	H	0.253
9	H	0.246
10	H	0.253

	x	y	z
x	15.477	3.175	0.000
y	3.175	13.261	0.000
z	0.000	0.000	5.966

<r²>	257.507
(<r²>)^1/2	16.047

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)