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	hartrees
Energy at 0K	-984.475260
Energy at 298.15K	-984.481367
HF Energy	-984.475260
Nuclear repulsion energy	337.807506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3724	3531	0.00
2	A_g	3512	3330	0.00
3	A_g	1673	1586	0.00
4	A_g	1472	1396	0.00
5	A_g	1353	1283	0.00
6	A_g	966	916	0.00
7	A_g	690	655	0.00
8	A_g	421	399	0.00
9	A_g	340	322	0.00
10	A_u	675	641	16.18
11	A_u	536	509	370.25
12	A_u	391	371	52.08
13	A_u	49	46	8.89
14	B_g	729	691	0.00
15	B_g	665	631	0.00
16	B_g	508	482	0.00
17	B_u	3725	3533	210.68
18	B_u	3518	3336	224.69
19	B_u	1633	1548	543.09
20	B_u	1469	1393	243.95
21	B_u	1254	1189	137.68
22	B_u	887	841	61.06
23	B_u	461	437	1.07
24	B_u	285	271	29.21

Atom	x (Å)	y (Å)
C1	-0.049	0.763
C2	0.049	-0.763
S3	1.296	1.740
S4	-1.296	-1.740
N5	-1.296	1.211
N6	1.296	-1.211
H7	-2.057	0.537
H8	-1.473	2.203
H9	2.057	-0.537
H10	1.473	-2.203

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5288	1.6621	2.7965	1.3253	2.3880	2.0214	2.0255	2.4748	3.3332
C2	1.5288		2.7965	1.6621	2.3880	1.3253	2.4748	3.3332	2.0214	2.0255
S3	1.6621	2.7965		4.3392	2.6452	2.9509	3.5624	2.8074	2.4011	3.9468
S4	2.7965	1.6621	4.3392		2.9509	2.6452	2.4011	3.9468	3.5624	2.8074
N5	1.3253	2.3880	2.6452	2.9509		3.5470	1.0167	1.0077	3.7814	4.3954
N6	2.3880	1.3253	2.9509	2.6452	3.5470		3.7814	4.3954	1.0167	1.0077
H7	2.0214	2.4748	3.5624	2.4011	1.0167	3.7814		1.7651	4.2525	4.4689
H8	2.0255	3.3332	2.8074	3.9468	1.0077	4.3954	1.7651		4.4689	5.2999
H9	2.4748	2.0214	2.4011	3.5624	3.7814	1.0167	4.2525	4.4689		1.7651
H10	3.3332	2.0255	3.9468	2.8074	4.3954	1.0077	4.4689	5.2999	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.368	C1	C2	N6	113.401
C1	N5	H7	118.743	C1	N5	H8	119.890
C2	C1	S3	122.368	C2	C1	N5	113.401
C2	N6	H9	118.743	C2	N6	H10	119.890
S3	C1	N5	124.231	S4	C2	N6	124.231
H7	N5	H8	121.366	H9	N6	H10	121.366

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: mPW1PW91/6-31G*

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	0.129
2	C	0.129
3	S	-0.204
4	S	-0.204
5	N	-0.712
6	N	-0.712
7	H	0.397
8	H	0.390
9	H	0.397
10	H	0.390

	x	y	z
x	13.977	3.189	0.000
y	3.189	12.361	0.000
z	0.000	0.000	4.529

<r²>	255.488
(<r²>)^1/2	15.984

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)