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	hartrees
Energy at 0K	-984.547066
Energy at 298.15K	-984.552976
HF Energy	-984.547066
Nuclear repulsion energy	336.762277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3626	3575	0.00
2	A_g	3375	3328	0.00
3	A_g	1582	1560	0.00
4	A_g	1396	1376	0.00
5	A_g	1284	1266	0.00
6	A_g	913	900	0.00
7	A_g	664	655	0.00
8	A_g	407	401	0.00
9	A_g	328	324	0.00
10	A_u	658	649	8.84
11	A_u	480	474	182.21
12	A_u	371	366	77.79
13	A_u	41	40	6.61
14	B_g	702	692	0.00
15	B_g	648	639	0.00
16	B_g	447	441	0.00
17	B_u	3628	3577	166.12
18	B_u	3380	3333	202.23
19	B_u	1548	1526	436.70
20	B_u	1388	1368	229.75
21	B_u	1212	1195	100.27
22	B_u	851	839	42.20
23	B_u	446	440	0.82
24	B_u	277	273	28.20

Atom	x (Å)	y (Å)
C1	-0.049	0.764
C2	0.049	-0.764
S3	1.302	1.742
S4	-1.302	-1.742
N5	-1.302	1.217
N6	1.302	-1.217
H7	-2.056	0.532
H8	-1.476	2.209
H9	2.056	-0.532
H10	1.476	-2.209

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5306	1.6681	2.8020	1.3327	2.3977	2.0203	2.0315	2.4715	3.3412
C2	1.5306		2.8020	1.6681	2.3977	1.3327	2.4715	3.3412	2.0203	2.0315
S3	1.6681	2.8020		4.3503	2.6564	2.9597	3.5692	2.8173	2.3962	3.9553
S4	2.8020	1.6681	4.3503		2.9597	2.6564	2.3962	3.9553	3.5692	2.8173
N5	1.3327	2.3977	2.6564	2.9597		3.5647	1.0186	1.0070	3.7861	4.4112
N6	2.3977	1.3327	2.9597	2.6564	3.5647		3.7861	4.4112	1.0186	1.0070
H7	2.0203	2.4715	3.5692	2.3962	1.0186	3.7861		1.7742	4.2470	4.4710
H8	2.0315	3.3412	2.8173	3.9553	1.0070	4.4112	1.7742		4.4710	5.3140
H9	2.4715	2.0203	2.3962	3.5692	3.7861	1.0186	4.2470	4.4710		1.7742
H10	3.3412	2.0315	3.9553	2.8173	4.4112	1.0070	4.4710	5.3140	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.192	C1	C2	N6	113.552
C1	N5	H7	117.734	C1	N5	H8	119.881
C2	C1	S3	122.192	C2	C1	N5	113.552
C2	N6	H9	117.734	C2	N6	H10	119.881
S3	C1	N5	124.256	S4	C2	N6	124.256
H7	N5	H8	122.384	H9	N6	H10	122.384

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B97D3/cc-pVTZ

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	0.066
2	C	0.066
3	S	-0.296
4	S	-0.296
5	N	-0.089
6	N	-0.089
7	H	0.160
8	H	0.158
9	H	0.160
10	H	0.158

	x	y	z
x	15.429	2.886	0.000
y	2.886	14.531	0.000
z	0.000	0.000	6.131

<r²>	256.844
(<r²>)^1/2	16.026

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)