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	hartrees
Energy at 0K	-58.886013
Energy at 298.15K	-58.895739
Nuclear repulsion energy	132.713907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3506	2.19
2	A	3580	3488	59.53
3	A	3561	3470	21.62
4	A	3541	3450	0.28
5	A	3465	3377	1.54
6	A	3428	3340	0.33
7	A	1743	1699	38.84
8	A	1708	1665	24.33
9	A	1518	1480	207.54
10	A	1508	1470	70.78
11	A	1365	1330	60.89
12	A	1337	1303	1.50
13	A	1267	1234	117.81
14	A	1266	1234	0.32
15	A	1201	1170	49.66
16	A	1089	1061	54.59
17	A	908	885	144.66
18	A	769	749	157.12
19	A	714	696	143.44
20	A	694	676	93.85
21	A	613	597	55.28
22	A	583	568	34.80
23	A	573	559	86.79
24	A	453	441	0.46
25	A	358	349	42.73
26	A	266	259	10.65
27	A	225	219	6.69
28	A	202	197	30.37
29	A	173	169	14.27
30	A	129	126	6.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.075	0.457	-0.000
S2	1.033	1.916	0.000
N3	0.590	-0.814	-0.000
N4	1.982	-1.113	0.000
N5	-1.313	0.531	-0.000
N6	-2.112	-0.643	0.000
H7	-2.651	-0.767	0.854
H8	-2.652	-0.767	-0.854
H9	2.423	-0.727	0.836
H10	2.424	-0.726	-0.836
H11	-0.050	-1.601	-0.000
H12	-1.721	1.461	-0.000

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7456	1.3709	2.4703	1.3896	2.4481	3.1077	3.1077	2.7599	2.7600	2.0614	2.0574
S2	1.7456		2.7651	3.1740	2.7243	4.0550	4.6368	4.6369	3.1006	3.1005	3.6794	2.7918
N3	1.3709	2.7651		1.4239	2.3299	2.7073	3.3521	3.3521	2.0174	2.0174	1.0141	3.2423
N4	2.4703	3.1740	1.4239		3.6823	4.1208	4.7239	4.7240	1.0216	1.0216	2.0890	4.5097
N5	1.3896	2.7243	2.3299	3.6823		1.4208	2.0506	2.0506	4.0302	4.0304	2.4782	1.0153
N6	2.4481	4.0550	2.7073	4.1208	1.4208		1.0175	1.0175	4.6129	4.6132	2.2740	2.1402
H7	3.1077	4.6368	3.3521	4.7239	2.0506	1.0175		1.7080	5.0750	5.3493	2.8627	2.5604
H8	3.1077	4.6369	3.3521	4.7240	2.0506	1.0175	1.7080		5.3492	5.0756	2.8627	2.5604
H9	2.7599	3.1006	2.0174	1.0216	4.0302	4.6129	5.0750	5.3492		1.6719	2.7531	4.7605
H10	2.7600	3.1005	2.0174	1.0216	4.0304	4.6132	5.3493	5.0756	1.6719		2.7533	4.7606
H11	2.0614	3.6794	1.0141	2.0890	2.4782	2.2740	2.8627	2.8627	2.7531	2.7533		3.4882
H12	2.0574	2.7918	3.2423	4.5097	1.0153	2.1402	2.5604	2.5604	4.7605	4.7606	3.4882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	124.220	C1	N3	H11	118.853
C1	N5	N6	121.169	C1	N5	H12	116.774
S2	C1	N3	124.623	S2	C1	N5	120.245
N3	C1	N5	115.133	N3	N4	H9	110.072
N3	N4	H10	110.071	N4	N3	H11	116.926
N5	N6	H7	113.462	N5	N6	H8	113.463
N6	N5	H12	122.058	H7	N6	H8	114.144
H9	N4	H10	109.823

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

using model chemistry: B3LYP/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	-0.189
2	S	-0.199
3	N	-0.197
4	N	-0.496
5	N	-0.230
6	N	-0.558
7	H	0.304
8	H	0.304
9	H	0.296
10	H	0.296
11	H	0.341
12	H	0.330

	x	y	z	Total
	-4.459	-2.694	0.001	5.210
CHELPG
AIM
ESP

	x	y	z
x	11.150	1.592	-0.003
y	1.592	10.758	-0.002
z	-0.003	-0.002	5.441

<r²>	159.483
(<r²>)^1/2	12.629

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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