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	hartrees
Energy at 0K	-984.423490
Energy at 298.15K	-984.429637
HF Energy	-984.423490
Nuclear repulsion energy	337.175649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3688	3558	0.00
2	A_g	3440	3319	0.00
3	A_g	1623	1565	0.00
4	A_g	1423	1373	0.00
5	A_g	1332	1285	0.00
6	A_g	952	918	0.00
7	A_g	685	661	0.00
8	A_g	410	395	0.00
9	A_g	331	319	0.00
10	A_u	680	656	12.77
11	A_u	540	521	210.71
12	A_u	394	380	47.71
13	A_u	60	58	7.43
14	B_g	724	699	0.00
15	B_g	668	644	0.00
16	B_g	521	503	0.00
17	B_u	3690	3560	207.83
18	B_u	3448	3326	239.92
19	B_u	1580	1524	526.09
20	B_u	1426	1376	257.73
21	B_u	1227	1184	117.55
22	B_u	876	845	48.45
23	B_u	447	431	0.94
24	B_u	276	266	29.89

Atom	x (Å)	y (Å)
C1	-0.051	0.762
C2	0.051	-0.762
S3	1.303	1.739
S4	-1.303	-1.739
N5	-1.303	1.209
N6	1.303	-1.209
H7	-2.053	0.517
H8	-1.484	2.201
H9	2.053	-0.517
H10	1.484	-2.201

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5280	1.6690	2.7969	1.3294	2.3912	2.0171	2.0313	2.4620	3.3376
C2	1.5280		2.7969	1.6690	2.3912	1.3294	2.4620	3.3376	2.0171	2.0313
S3	1.6690	2.7969		4.3453	2.6589	2.9477	3.5711	2.8252	2.3771	3.9443
S4	2.7969	1.6690	4.3453		2.9477	2.6589	2.3771	3.9443	3.5711	2.8252
N5	1.3294	2.3912	2.6589	2.9477		3.5547	1.0205	1.0089	3.7735	4.4044
N6	2.3912	1.3294	2.9477	2.6589	3.5547		3.7735	4.4044	1.0205	1.0089
H7	2.0171	2.4620	3.5711	2.3771	1.0205	3.7735		1.7778	4.2339	4.4610
H8	2.0313	3.3376	2.8252	3.9443	1.0089	4.4044	1.7778		4.4610	5.3101
H9	2.4620	2.0171	2.3771	3.5711	3.7735	1.0205	4.2339	4.4610		1.7778
H10	3.3376	2.0313	3.9443	2.8252	4.4044	1.0089	4.4610	5.3101	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.999	C1	C2	N6	113.441
C1	N5	H7	117.670	C1	N5	H8	119.995
C2	C1	S3	121.999	C2	C1	N5	113.441
C2	N6	H9	117.670	C2	N6	H10	119.995
S3	C1	N5	124.560	S4	C2	N6	124.560
H7	N5	H8	122.334	H9	N6	H10	122.334

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3PW91/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	0.438
2	C	0.438
3	S	-0.275
4	S	-0.275
5	N	-0.106
6	N	-0.106
7	H	-0.021
8	H	-0.035
9	H	-0.021
10	H	-0.035

	x	y	z
x	16.412	2.819	0.000
y	2.819	15.435	0.000
z	0.000	0.000	8.300

<r²>	256.486
(<r²>)^1/2	16.015

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)