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	hartrees
Energy at 0K	-656.694123
Energy at 298.15K	-656.704083
Nuclear repulsion energy	303.351749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3508	64.06
2	A	3841	3490	7.51
3	A	3831	3481	82.11
4	A	3808	3460	10.31
5	A	3743	3400	1.14
6	A	3722	3381	3.16
7	A	1848	1679	88.48
8	A	1838	1670	41.63
9	A	1732	1573	134.89
10	A	1680	1526	125.44
11	A	1502	1365	128.06
12	A	1445	1312	1.40
13	A	1429	1298	1.72
14	A	1399	1271	146.11
15	A	1287	1169	103.13
16	A	1192	1083	75.97
17	A	1046	950	176.71
18	A	929	844	215.68
19	A	824	749	25.74
20	A	720	654	25.28
21	A	672	610	45.85
22	A	636	577	0.74
23	A	554	503	88.37
24	A	509	463	1.92
25	A	351	319	84.74
26	A	313	284	6.57
27	A	264	240	6.91
28	A	204	185	47.90
29	A	165	150	13.29
30	A	67	61	12.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	-0.195	-0.002
S2	-1.227	-1.342	0.002
N3	-0.150	1.131	-0.000
N4	-1.388	1.739	0.000
N5	1.284	-0.611	-0.009
N6	2.353	0.270	0.004
H7	2.906	0.138	0.827
H8	2.922	0.140	-0.808
H9	-1.504	2.295	0.820
H10	-1.509	2.287	-0.824
H11	0.681	1.679	-0.005
H12	1.429	-1.593	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6786	1.3343	2.3800	1.3506	2.3998	3.0406	3.0500	3.0225	3.0186	1.9940	2.0000
S2	1.6786		2.6971	3.0853	2.6153	3.9262	4.4662	4.4788	3.7384	3.7328	3.5726	2.6678
N3	1.3343	2.6971		1.3793	2.2558	2.6469	3.3171	3.3267	1.9651	1.9655	0.9951	3.1486
N4	2.3800	3.0853	1.3793		3.5580	4.0191	4.6558	4.6669	0.9975	0.9975	2.0694	4.3634
N5	1.3506	2.6153	2.2558	3.5580		1.3851	1.9716	1.9704	4.1112	4.1064	2.3674	0.9934
N6	2.3998	3.9262	2.6469	4.0191	1.3851		0.9996	0.9994	4.4320	4.4350	2.1866	2.0799
H7	3.0406	4.4662	3.3171	4.6558	1.9716	0.9996		1.6347	4.9083	5.1795	2.8307	2.4200
H8	3.0500	4.4788	3.3267	4.6669	1.9704	0.9994	1.6347		5.1843	4.9232	2.8343	2.4265
H9	3.0225	3.7384	1.9651	0.9975	4.1112	4.4320	4.9083	5.1843		1.6445	2.4151	4.9385
H10	3.0186	3.7328	1.9655	0.9975	4.1064	4.4350	5.1795	4.9232	1.6445		2.4157	4.9369
H11	1.9940	3.5726	0.9951	2.0694	2.3674	2.1866	2.8307	2.8343	2.4151	2.4157		3.3564
H12	2.0000	2.6678	3.1486	4.3634	0.9934	2.0799	2.4200	2.4265	4.9385	4.9369	3.3564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.574	C1	N3	H11	117.002
C1	N5	N6	122.607	C1	N5	H12	116.300
S2	C1	N3	126.688	S2	C1	N5	118.996
N3	C1	N5	114.315	N3	N4	H9	110.513
N3	N4	H10	110.542	N4	N3	H11	120.424
N5	N6	H7	110.492	N5	N6	H8	110.400
N6	N5	H12	121.072	H7	N6	H8	109.717
H9	N4	H10	111.035

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

using model chemistry: HF/6-311G**

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	0.393
2	S	-0.345
3	N	-0.413
4	N	-0.303
5	N	-0.380
6	N	-0.384
7	H	0.232
8	H	0.232
9	H	0.220
10	H	0.220
11	H	0.251
12	H	0.277

	x	y	z	Total
	6.181	4.393	0.017	7.584
CHELPG
AIM
ESP

	x	y	z
x	10.012	1.207	-0.002
y	1.207	9.143	-0.003
z	-0.002	-0.003	4.895

<r²>	218.132
(<r²>)^1/2	14.769

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

using model chemistry: HF/6-311G**

States and conformations

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