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	hartrees
Energy at 0K	-984.113451
Energy at 298.15K	-984.105871
HF Energy	-984.513909
Nuclear repulsion energy	335.986557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3677	3531	0.00
2	A_g	3480	3342	0.00
3	A_g	1655	1589	0.00
4	A_g	1450	1392	0.00
5	A_g	1330	1277	0.00
6	A_g	948	910	0.00
7	A_g	677	650	0.00
8	A_g	418	402	0.00
9	A_g	335	322	0.00
10	A_u	665	638	11.61
11	A_u	517	497	352.77
12	A_u	387	371	56.26
13	A_u	47	45	8.39
14	B_g	718	690	0.00
15	B_g	657	631	0.00
16	B_g	488	468	0.00
17	B_u	3679	3533	186.69
18	B_u	3485	3347	204.40
19	B_u	1621	1557	484.06
20	B_u	1438	1381	249.47
21	B_u	1244	1195	126.36
22	B_u	866	831	60.38
23	B_u	458	440	0.97
24	B_u	282	271	28.01

Atom	x (Å)	y (Å)
C1	-0.049	0.765
C2	0.049	-0.765
S3	1.301	1.753
S4	-1.301	-1.753
N5	-1.301	1.220
N6	1.301	-1.220
H7	-2.069	0.552
H8	-1.473	2.215
H9	2.069	-0.552
H10	1.473	-2.215

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5340	1.6721	2.8123	1.3319	2.4007	2.0315	2.0324	2.4939	3.3468
C2	1.5340		2.8123	1.6721	2.4007	1.3319	2.4939	3.3468	2.0315	2.0324
S3	1.6721	2.8123		4.3653	2.6554	2.9728	3.5774	2.8120	2.4291	3.9719
S4	2.8123	1.6721	4.3653		2.9728	2.6554	2.4291	3.9719	3.5774	2.8120
N5	1.3319	2.4007	2.6554	2.9728		3.5667	1.0183	1.0102	3.8070	4.4154
N6	2.4007	1.3319	2.9728	2.6554	3.5667		3.8070	4.4154	1.0183	1.0102
H7	2.0315	2.4939	3.5774	2.4291	1.0183	3.8070		1.7673	4.2825	4.4947
H8	2.0324	3.3468	2.8120	3.9719	1.0102	4.4154	1.7673		4.4947	5.3208
H9	2.4939	2.0315	2.4291	3.5774	3.8070	1.0183	4.2825	4.4947		1.7673
H10	3.3468	2.0324	3.9719	2.8120	4.4154	1.0102	4.4947	5.3208	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.454	C1	C2	N6	113.737
C1	N5	H7	118.608	C1	N5	H8	119.723
C2	C1	S3	122.454	C2	C1	N5	113.737
C2	N6	H9	118.608	C2	N6	H10	119.723
S3	C1	N5	123.809	S4	C2	N6	123.809
H7	N5	H8	121.668	H9	N6	H10	121.668

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: G3B3

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.153
2	C	0.153
3	S	-0.224
4	S	-0.224
5	N	-0.672
6	N	-0.672
7	H	0.375
8	H	0.367
9	H	0.375
10	H	0.367

<r²>	258.220
(<r²>)^1/2	16.069

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)