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	hartrees
Energy at 0K	-984.491354
Energy at 298.15K	-984.497489
HF Energy	-984.491354
Nuclear repulsion energy	338.715471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3688	3560	0.00
2	A_g	3445	3325	0.00
3	A_g	1620	1563	0.00
4	A_g	1431	1381	0.00
5	A_g	1327	1281	0.00
6	A_g	948	915	0.00
7	A_g	683	660	0.00
8	A_g	411	397	0.00
9	A_g	334	322	0.00
10	A_u	680	657	13.18
11	A_u	533	514	198.11
12	A_u	391	378	57.20
13	A_u	53	51	7.13
14	B_g	732	707	0.00
15	B_g	670	647	0.00
16	B_g	507	489	0.00
17	B_u	3690	3562	205.56
18	B_u	3453	3332	241.72
19	B_u	1582	1527	500.99
20	B_u	1428	1378	289.03
21	B_u	1234	1191	119.51
22	B_u	877	846	51.29
23	B_u	451	435	0.99
24	B_u	282	272	28.51

Atom	x (Å)	y (Å)
C1	-0.050	0.761
C2	0.050	-0.761
S3	1.296	1.730
S4	-1.296	-1.730
N5	-1.296	1.207
N6	1.296	-1.207
H7	-2.044	0.519
H8	-1.477	2.195
H9	2.044	-0.519
H10	1.477	-2.195

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5256	1.6587	2.7852	1.3234	2.3845	2.0085	2.0228	2.4546	3.3273
C2	1.5256		2.7852	1.6587	2.3845	1.3234	2.4546	3.3273	2.0085	2.0228
S3	1.6587	2.7852		4.3232	2.6447	2.9367	3.5530	2.8119	2.3699	3.9290
S4	2.7852	1.6587	4.3232		2.9367	2.6447	2.3699	3.9290	3.5530	2.8119
N5	1.3234	2.3845	2.6447	2.9367		3.5422	1.0160	1.0046	3.7599	4.3890
N6	2.3845	1.3234	2.9367	2.6447	3.5422		3.7599	4.3890	1.0160	1.0046
H7	2.0085	2.4546	3.5530	2.3699	1.0160	3.7599		1.7694	4.2179	4.4457
H8	2.0228	3.3273	2.8119	3.9290	1.0046	4.3890	1.7694		4.4457	5.2914
H9	2.4546	2.0085	2.3699	3.5530	3.7599	1.0160	4.2179	4.4457		1.7694
H10	3.3273	2.0228	3.9290	2.8119	4.3890	1.0046	4.4457	5.2914	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.959	C1	C2	N6	113.455
C1	N5	H7	117.712	C1	N5	H8	120.042
C2	C1	S3	121.959	C2	C1	N5	113.455
C2	N6	H9	117.712	C2	N6	H10	120.042
S3	C1	N5	124.586	S4	C2	N6	124.586
H7	N5	H8	122.245	H9	N6	H10	122.245

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3PW91/aug-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	0.530
2	C	0.530
3	S	-0.484
4	S	-0.484
5	N	-0.223
6	N	-0.223
7	H	0.136
8	H	0.041
9	H	0.136
10	H	0.041

	x	y	z
x	16.396	2.694	0.000
y	2.694	15.471	0.000
z	0.000	0.000	8.455

<r²>	254.336
(<r²>)^1/2	15.948

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)