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	hartrees
Energy at 0K	-984.110561
Energy at 298.15K	-984.116640
HF Energy	-983.802443
Nuclear repulsion energy	335.735397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3688	3688	0.00
2	A_g	3473	3473	0.00
3	A_g	1625	1625	0.00
4	A_g	1424	1424	0.00
5	A_g	1332	1332	0.00
6	A_g	955	955	0.00
7	A_g	677	677	0.00
8	A_g	413	413	0.00
9	A_g	331	331	0.00
10	A_u	664	664	5.35
11	A_u	519	519	225.90
12	A_u	390	390	46.96
13	A_u	51	51	7.27
14	B_g	710	710	0.00
15	B_g	656	656	0.00
16	B_g	502	502	0.00
17	B_u	3690	3690	211.07
18	B_u	3479	3479	224.28
19	B_u	1590	1590	457.46
20	B_u	1415	1415	305.44
21	B_u	1230	1230	105.77
22	B_u	870	870	44.20
23	B_u	450	450	0.63
24	B_u	276	276	26.09

Atom	x (Å)	y (Å)
C1	-0.049	0.764
C2	0.049	-0.764
S3	1.306	1.749
S4	-1.306	-1.749
N5	-1.306	1.219
N6	1.306	-1.219
H7	-2.066	0.541
H8	-1.477	2.214
H9	2.066	-0.541
H10	1.477	-2.214

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5318	1.6747	2.8098	1.3369	2.4022	2.0294	2.0353	2.4853	3.3468
C2	1.5318		2.8098	1.6747	2.4022	1.3369	2.4853	3.3468	2.0294	2.0353
S3	1.6747	2.8098		4.3649	2.6653	2.9677	3.5817	2.8220	2.4124	3.9665
S4	2.8098	1.6747	4.3649		2.9677	2.6653	2.4124	3.9665	3.5817	2.8220
N5	1.3369	2.4022	2.6653	2.9677		3.5734	1.0185	1.0097	3.8039	4.4199
N6	2.4022	1.3369	2.9677	2.6653	3.5734		3.8039	4.4199	1.0185	1.0097
H7	2.0294	2.4853	3.5817	2.4124	1.0185	3.8039		1.7738	4.2713	4.4885
H8	2.0353	3.3468	2.8220	3.9665	1.0097	4.4199	1.7738		4.4885	5.3236
H9	2.4853	2.0294	2.4124	3.5817	3.8039	1.0185	4.2713	4.4885		1.7738
H10	3.3468	2.0353	3.9665	2.8220	4.4199	1.0097	4.4885	5.3236	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.331	C1	C2	N6	113.552
C1	N5	H7	118.365	C1	N5	H8	119.648
C2	C1	S3	122.331	C2	C1	N5	113.552
C2	N6	H9	118.365	C2	N6	H10	119.648
S3	C1	N5	124.117	S4	C2	N6	124.117
H7	N5	H8	121.988	H9	N6	H10	121.988

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B2PLYP/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	0.342
2	C	0.342
3	S	-0.209
4	S	-0.209
5	N	-0.034
6	N	-0.034
7	H	-0.041
8	H	-0.058
9	H	-0.041
10	H	-0.058

	x	y	z
x	16.867	2.949	0.000
y	2.949	15.567	0.000
z	0.000	0.000	8.419

<r²>	259.128
(<r²>)^1/2	16.097

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)