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	hartrees
Energy at 0K	-981.486552
Energy at 298.15K	-981.492716
HF Energy	-981.486552
Nuclear repulsion energy	339.121529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3571	3531	0.00
2	A_g	3202	3166	0.00
3	A_g	1588	1570	0.00
4	A_g	1355	1339	0.00
5	A_g	1301	1286	0.00
6	A_g	928	917	0.00
7	A_g	690	682	0.00
8	A_g	402	398	0.00
9	A_g	328	324	0.00
10	A_u	713	705	31.10
11	A_u	548	541	172.79
12	A_u	384	380	50.60
13	A_u	76	75	5.49
14	B_g	734	725	0.00
15	B_g	673	666	0.00
16	B_g	530	524	0.00
17	B_u	3574	3533	221.84
18	B_u	3216	3179	368.48
19	B_u	1534	1517	495.09
20	B_u	1381	1365	266.82
21	B_u	1187	1173	97.61
22	B_u	869	859	30.15
23	B_u	430	425	2.72
24	B_u	282	279	34.03

Atom	x (Å)	y (Å)
C1	-0.053	0.754
C2	0.053	-0.754
S3	1.306	1.718
S4	-1.306	-1.718
N5	-1.306	1.183
N6	1.306	-1.183
H7	-2.029	0.436
H8	-1.512	2.181
H9	2.029	-0.436
H10	1.512	-2.181

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5123	1.6652	2.7717	1.3244	2.3661	2.0023	2.0412	2.3979	3.3264
C2	1.5123		2.7717	1.6652	2.3661	1.3244	2.3979	3.3264	2.0023	2.0412
S3	1.6652	2.7717		4.3155	2.6654	2.9012	3.5729	2.8556	2.2719	3.9046
S4	2.7717	1.6652	4.3155		2.9012	2.6654	2.2719	3.9046	3.5729	2.8556
N5	1.3244	2.3661	2.6654	2.9012		3.5239	1.0405	1.0191	3.7070	4.3885
N6	2.3661	1.3244	2.9012	2.6654	3.5239		3.7070	4.3885	1.0405	1.0191
H7	2.0023	2.3979	3.5729	2.2719	1.0405	3.7070		1.8205	4.1509	4.4033
H8	2.0412	3.3264	2.8556	3.9046	1.0191	4.3885	1.8205		4.4033	5.3081
H9	2.3979	2.0023	2.2719	3.5729	3.7070	1.0405	4.1509	4.4033		1.8205
H10	3.3264	2.0412	3.9046	2.8556	4.3885	1.0191	4.4033	5.3081	1.8205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.376	C1	C2	N6	112.875
C1	N5	H7	115.176	C1	N5	H8	120.589
C2	C1	S3	121.376	C2	C1	N5	112.875
C2	N6	H9	115.176	C2	N6	H10	120.589
S3	C1	N5	125.749	S4	C2	N6	125.749
H7	N5	H8	124.235	H9	N6	H10	124.235

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: LSDA/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	0.338
2	C	0.338
3	S	-0.346
4	S	-0.346
5	N	0.060
6	N	0.060
7	H	-0.015
8	H	-0.038
9	H	-0.015
10	H	-0.038

	x	y	z
x	16.633	2.670	0.000
y	2.670	16.044	0.000
z	0.000	0.000	8.397

<r²>	253.254
(<r²>)^1/2	15.914

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)