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	hartrees
Energy at 0K	-982.068122
Energy at 298.15K	-982.074576
HF Energy	-982.068122
Nuclear repulsion energy	338.007474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3917	3567	0.00
2	A_g	3746	3411	0.00
3	A_g	1782	1622	0.00
4	A_g	1528	1392	0.00
5	A_g	1475	1344	0.00
6	A_g	1049	955	0.00
7	A_g	713	650	0.00
8	A_g	442	403	0.00
9	A_g	350	318	0.00
10	A_u	709	645	0.06
11	A_u	619	564	294.19
12	A_u	431	392	31.67
13	A_u	27	25	13.25
14	B_g	794	723	0.00
15	B_g	705	642	0.00
16	B_g	598	545	0.00
17	B_u	3918	3568	254.62
18	B_u	3752	3417	279.14
19	B_u	1753	1596	545.18
20	B_u	1505	1371	583.56
21	B_u	1339	1219	207.18
22	B_u	910	829	170.45
23	B_u	492	448	1.19
24	B_u	298	271	29.55

Atom	x (Å)	y (Å)
C1	-0.056	0.769
C2	0.056	-0.769
S3	1.289	1.748
S4	-1.289	-1.748
N5	-1.289	1.219
N6	1.289	-1.219
H7	-2.053	0.574
H8	-1.447	2.202
H9	2.053	-0.574
H10	1.447	-2.202

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5411	1.6636	2.8023	1.3130	2.3998	2.0071	1.9976	2.5000	3.3290
C2	1.5411		2.8023	1.6636	2.3998	1.3130	2.5000	3.3290	2.0071	1.9976
S3	1.6636	2.8023		4.3435	2.6319	2.9667	3.5427	2.7736	2.4440	3.9529
S4	2.8023	1.6636	4.3435		2.9667	2.6319	2.4440	3.9529	3.5427	2.7736
N5	1.3130	2.3998	2.6319	2.9667		3.5484	1.0003	0.9956	3.7929	4.3806
N6	2.3998	1.3130	2.9667	2.6319	3.5484		3.7929	4.3806	1.0003	0.9956
H7	2.0071	2.5000	3.5427	2.4440	1.0003	3.7929		1.7376	4.2641	4.4674
H8	1.9976	3.3290	2.7736	3.9529	0.9956	4.3806	1.7376		4.4674	5.2698
H9	2.5000	2.0071	2.4440	3.5427	3.7929	1.0003	4.2641	4.4674		1.7376
H10	3.3290	1.9976	3.9529	2.7736	4.3806	0.9956	4.4674	5.2698	1.7376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.906	C1	C2	N6	114.216
C1	N5	H7	119.759	C1	N5	H8	119.189
C2	C1	S3	121.906	C2	C1	N5	114.216
C2	N6	H9	119.759	C2	N6	H10	119.189
S3	C1	N5	123.878	S4	C2	N6	123.878
H7	N5	H8	121.052	H9	N6	H10	121.052

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: HF/aug-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	0.339
2	C	0.339
3	S	-0.081
4	S	-0.081
5	N	-0.262
6	N	-0.262
7	H	0.011
8	H	-0.007
9	H	0.011
10	H	-0.007

	x	y	z
x	15.535	2.864	0.000
y	2.864	14.012	0.000
z	0.000	0.000	8.208

<r²>	257.099
(<r²>)^1/2	16.034

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)