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	hartrees
Energy at 0K	-57.455873
Energy at 298.15K	-57.466251
Nuclear repulsion energy	134.356289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3865	3526	90.58
2	A	3857	3520	10.78
3	A	3850	3513	55.42
4	A	3827	3492	8.48
5	A	3722	3396	0.92
6	A	3706	3382	2.12
7	A	1882	1717	37.80
8	A	1858	1696	43.71
9	A	1699	1550	213.29
10	A	1676	1530	118.62
11	A	1513	1381	128.01
12	A	1454	1327	3.09
13	A	1399	1276	0.74
14	A	1393	1271	147.32
15	A	1308	1193	43.25
16	A	1183	1080	55.58
17	A	1021	932	168.55
18	A	898	820	270.61
19	A	812	741	209.45
20	A	778	710	42.96
21	A	678	619	56.35
22	A	661	604	102.73
23	A	616	562	24.90
24	A	481	439	0.44
25	A	400	365	48.15
26	A	290	265	9.61
27	A	275	251	29.35
28	A	251	229	7.52
29	A	226	206	10.75
30	A	159	145	7.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.066	0.435	-0.000
S2	1.018	1.905	-0.000
N3	0.588	-0.805	-0.000
N4	1.965	-1.088	0.000
N5	-1.295	0.515	0.000
N6	-2.099	-0.634	0.000
H7	-2.632	-0.739	0.838
H8	-2.631	-0.740	-0.839
H9	2.405	-0.733	0.826
H10	2.405	-0.733	-0.826
H11	-0.020	-1.591	0.000
H12	-1.699	1.424	-0.000

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7512	1.3450	2.4338	1.3634	2.4147	3.0600	3.0596	2.7416	2.7417	2.0279	2.0233
S2	1.7512		2.7437	3.1391	2.6986	4.0203	4.5849	4.5845	3.0927	3.0927	3.6469	2.7594
N3	1.3450	2.7437		1.4057	2.2990	2.6918	3.3277	3.3270	1.9976	1.9974	0.9939	3.1930
N4	2.4338	3.1391	1.4057		3.6322	4.0885	4.6852	4.6847	1.0011	1.0011	2.0475	4.4420
N5	1.3634	2.6986	2.2990	3.6322		1.4024	2.0160	2.0161	3.9909	3.9912	2.4615	0.9947
N6	2.4147	4.0203	2.6918	4.0885	1.4024		0.9991	0.9991	4.5798	4.5801	2.2880	2.0965
H7	3.0600	4.5849	3.3277	4.6852	2.0160	0.9991		1.6770	5.0369	5.3049	2.8719	2.5009
H8	3.0596	4.5845	3.3270	4.6847	2.0161	0.9991	1.6770		5.3042	5.0366	2.8715	2.5008
H9	2.7416	3.0927	1.9976	1.0011	3.9909	4.5798	5.0369	5.3042		1.6518	2.7018	4.7092
H10	2.7417	3.0927	1.9974	1.0011	3.9912	4.5801	5.3049	5.0366	1.6518		2.7021	4.7094
H11	2.0279	3.6469	0.9939	2.0475	2.4615	2.2880	2.8719	2.8715	2.7018	2.7021		3.4506
H12	2.0233	2.7594	3.1930	4.4420	0.9947	2.0965	2.5009	2.5008	4.7092	4.7094	3.4506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	124.441	C1	N3	H11	119.476
C1	N5	N6	121.619	C1	N5	H12	117.330
S2	C1	N3	124.264	S2	C1	N5	119.570
N3	C1	N5	116.166	N3	N4	H9	111.078
N3	N4	H10	111.065	N4	N3	H11	116.083
N5	N6	H7	113.100	N5	N6	H8	113.104
N6	N5	H12	121.050	H7	N6	H8	114.120
H9	N4	H10	111.170

All results from a given calculation for CH₆N₄S (Carbonothioic dihydrazide)

using model chemistry: HF/CEP-121G

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	-0.033
2	S	-0.268
3	N	-0.307
4	N	-0.529
5	N	-0.332
6	N	-0.601
7	H	0.325
8	H	0.325
9	H	0.321
10	H	0.321
11	H	0.397
12	H	0.381

	x	y	z	Total
	-4.749	-3.276	0.000	5.769
CHELPG
AIM
ESP

	x	y	z
x	9.409	1.426	0.000
y	1.426	9.338	0.000
z	0.000	0.000	5.048

<r²>	157.349
(<r²>)^1/2	12.544

All results from a given calculation for CH6N4S (Carbonothioic dihydrazide)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₆N₄S (Carbonothioic dihydrazide)