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	hartrees
Energy at 0K	-984.454954
Energy at 298.15K	-984.461218
HF Energy	-984.454954
Nuclear repulsion energy	331.495757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3703	3560	0.00
2	A_g	3485	3350	0.00
3	A_g	1653	1589	0.00
4	A_g	1453	1396	0.00
5	A_g	1342	1290	0.00
6	A_g	953	916	0.00
7	A_g	664	638	0.00
8	A_g	418	402	0.00
9	A_g	332	319	0.00
10	A_u	746	717	445.72
11	A_u	636	611	56.92
12	A_u	392	377	37.27
13	A_u	61	59	11.67
14	B_g	753	724	0.00
15	B_g	670	644	0.00
16	B_g	633	609	0.00
17	B_u	3705	3561	174.63
18	B_u	3491	3356	174.49
19	B_u	1630	1567	476.28
20	B_u	1432	1377	250.73
21	B_u	1250	1201	100.99
22	B_u	826	794	45.50
23	B_u	454	437	1.60
24	B_u	280	269	25.75

Atom	x (Å)	y (Å)
C1	-0.056	0.762
C2	0.056	-0.762
S3	1.323	1.777
S4	-1.323	-1.777
N5	-1.323	1.226
N6	1.323	-1.226
H7	-2.094	0.557
H8	-1.497	2.223
H9	2.094	-0.557
H10	1.497	-2.223

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5282	1.7125	2.8382	1.3497	2.4197	2.0484	2.0521	2.5222	3.3648
C2	1.5282		2.8382	1.7125	2.4197	1.3497	2.5222	3.3648	2.0484	2.0521
S3	1.7125	2.8382		4.4317	2.7033	3.0036	3.6285	2.8549	2.4584	4.0044
S4	2.8382	1.7125	4.4317		3.0036	2.7033	2.4584	4.0044	3.6285	2.8549
N5	1.3497	2.4197	2.7033	3.0036		3.6081	1.0206	1.0120	3.8545	4.4554
N6	2.4197	1.3497	3.0036	2.7033	3.6081		3.8545	4.4554	1.0206	1.0120
H7	2.0484	2.5222	3.6285	2.4584	1.0206	3.8545		1.7700	4.3335	4.5411
H8	2.0521	3.3648	2.8549	4.0044	1.0120	4.4554	1.7700		4.5411	5.3601
H9	2.5222	2.0484	2.4584	3.6285	3.8545	1.0206	4.3335	4.5411		1.7700
H10	3.3648	2.0521	4.0044	2.8549	4.4554	1.0120	4.5411	5.3601	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.172	C1	C2	N6	114.304
C1	N5	H7	118.917	C1	N5	H8	119.978
C2	C1	S3	122.172	C2	C1	N5	114.304
C2	N6	H9	118.917	C2	N6	H10	119.978
S3	C1	N5	123.524	S4	C2	N6	123.524
H7	N5	H8	121.105	H9	N6	H10	121.105

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/SDD

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	-0.174
2	C	-0.174
3	S	0.003
4	S	0.003
5	N	-0.505
6	N	-0.505
7	H	0.339
8	H	0.338
9	H	0.339
10	H	0.338

	x	y	z
x	13.965	3.311	0.000
y	3.311	11.734	0.000
z	0.000	0.000	3.870

<r²>	264.644
(<r²>)^1/2	16.268

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)