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	hartrees
Energy at 0K	-979.784565
Energy at 298.15K	-979.790941
HF Energy	-979.784565
Nuclear repulsion energy	335.855320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3599	3462	0.00
2	A_g	3381	3253	0.00
3	A_g	1655	1592	0.00
4	A_g	1450	1395	0.00
5	A_g	1323	1273	0.00
6	A_g	921	886	0.00
7	A_g	662	637	0.00
8	A_g	421	405	0.00
9	A_g	340	327	0.00
10	A_u	744	716	481.92
11	A_u	659	634	33.28
12	A_u	403	388	30.14
13	A_u	68	66	12.59
14	B_g	777	747	0.00
15	B_g	670	644	0.00
16	B_g	660	635	0.00
17	B_u	3601	3464	176.86
18	B_u	3388	3259	222.54
19	B_u	1634	1572	432.29
20	B_u	1437	1383	291.43
21	B_u	1276	1227	116.10
22	B_u	868	835	56.42
23	B_u	463	445	2.54
24	B_u	294	282	28.27

Atom	x (Å)	y (Å)
C1	-0.053	0.770
C2	0.053	-0.770
S3	1.307	1.740
S4	-1.307	-1.740
N5	-1.307	1.223
N6	1.307	-1.223
H7	-2.074	0.543
H8	-1.484	2.222
H9	2.074	-0.543
H10	1.484	-2.222

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5438	1.6702	2.8060	1.3335	2.4128	2.0340	2.0392	2.4995	3.3640
C2	1.5438		2.8060	1.6702	2.4128	1.3335	2.4995	3.3640	2.0340	2.0392
S3	1.6702	2.8060		4.3523	2.6647	2.9629	3.5867	2.8328	2.4084	3.9661
S4	2.8060	1.6702	4.3523		2.9629	2.6647	2.4084	3.9661	3.5867	2.8328
N5	1.3335	2.4128	2.6647	2.9629		3.5800	1.0250	1.0148	3.8145	4.4341
N6	2.4128	1.3335	2.9629	2.6647	3.5800		3.8145	4.4341	1.0250	1.0148
H7	2.0340	2.4995	3.5867	2.4084	1.0250	3.8145		1.7796	4.2880	4.5066
H8	2.0392	3.3640	2.8328	3.9661	1.0148	4.4341	1.7796		4.5066	5.3448
H9	2.4995	2.0340	2.4084	3.5867	3.8145	1.0250	4.2880	4.5066		1.7796
H10	3.3640	2.0392	3.9661	2.8328	4.4341	1.0148	4.5066	5.3448	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.579	C1	C2	N6	113.772
C1	N5	H7	118.589	C1	N5	H8	119.923
C2	C1	S3	121.579	C2	C1	N5	113.772
C2	N6	H9	118.589	C2	N6	H10	119.923
S3	C1	N5	124.649	S4	C2	N6	124.649
H7	N5	H8	121.488	H9	N6	H10	121.488

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/3-21G*

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	0.136
2	C	0.136
3	S	-0.128
4	S	-0.128
5	N	-0.717
6	N	-0.717
7	H	0.360
8	H	0.348
9	H	0.360
10	H	0.348

	x	y	z
x	13.316	3.142	0.000
y	3.142	11.706	0.000
z	0.000	0.000	3.642

<r²>	257.772
(<r²>)^1/2	16.055

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)