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	hartrees
Energy at 0K	-979.628076
Energy at 298.15K	-979.634571
HF Energy	-979.628076
Nuclear repulsion energy	336.886324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3636	3444	0.00
2	A_g	3388	3209	0.00
3	A_g	1674	1586	0.00
4	A_g	1484	1405	0.00
5	A_g	1347	1276	0.00
6	A_g	964	913	0.00
7	A_g	673	638	0.00
8	A_g	434	411	0.00
9	A_g	347	329	0.00
10	A_u	780	739	573.13
11	A_u	662	627	0.46
12	A_u	411	389	25.54
13	A_u	69	65	14.36
14	B_g	801	759	0.00
15	B_g	701	664	0.00
16	B_g	655	621	0.00
17	B_u	3637	3445	209.64
18	B_u	3397	3218	305.08
19	B_u	1650	1563	489.26
20	B_u	1478	1400	393.94
21	B_u	1285	1217	128.67
22	B_u	911	863	63.26
23	B_u	474	449	2.67
24	B_u	305	289	24.15

Atom	x (Å)	y (Å)
C1	-0.051	0.773
C2	0.051	-0.773
S3	1.303	1.731
S4	-1.303	-1.731
N5	-1.303	1.222
N6	1.303	-1.222
H7	-2.074	0.548
H8	-1.480	2.223
H9	2.074	-0.548
H10	1.480	-2.223

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5495	1.6583	2.8000	1.3305	2.4113	2.0363	2.0354	2.5023	3.3639
C2	1.5495		2.8000	1.6583	2.4113	1.3305	2.5023	3.3639	2.0363	2.0354
S3	1.6583	2.8000		4.3334	2.6551	2.9536	3.5787	2.8256	2.4062	3.9577
S4	2.8000	1.6583	4.3334		2.9536	2.6551	2.4062	3.9577	3.5787	2.8256
N5	1.3305	2.4113	2.6551	2.9536		3.5732	1.0248	1.0156	3.8133	4.4283
N6	2.4113	1.3305	2.9536	2.6551	3.5732		3.8133	4.4283	1.0248	1.0156
H7	2.0363	2.5023	3.5787	2.4062	1.0248	3.8133		1.7771	4.2913	4.5064
H8	2.0354	3.3639	2.8256	3.9577	1.0156	4.4283	1.7771		4.5064	5.3400
H9	2.5023	2.0363	2.4062	3.5787	3.8133	1.0248	4.2913	4.5064		1.7771
H10	3.3639	2.0354	3.9577	2.8256	4.4283	1.0156	4.5064	5.3400	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.544	C1	C2	N6	113.482
C1	N5	H7	119.108	C1	N5	H8	119.753
C2	C1	S3	121.544	C2	C1	N5	113.482
C2	N6	H9	119.108	C2	N6	H10	119.753
S3	C1	N5	124.974	S4	C2	N6	124.974
H7	N5	H8	121.139	H9	N6	H10	121.139

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: M06-2X/3-21G*

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	0.123
2	C	0.123
3	S	-0.117
4	S	-0.117
5	N	-0.747
6	N	-0.747
7	H	0.378
8	H	0.364
9	H	0.378
10	H	0.364

	x	y	z
x	13.491	3.186	0.000
y	3.186	11.178	0.000
z	0.000	0.000	3.661

<r²>	256.440
(<r²>)^1/2	16.014

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)