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	hartrees
Energy at 0K	-658.354939
Energy at 298.15K	-658.364366
Nuclear repulsion energy	299.438580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3464	3407	0.44
2	A	3450	3394	1.23
3	A	3444	3387	13.10
4	A	3364	3308	11.86
5	A	3361	3306	25.74
6	A	3340	3285	8.88
7	A	1681	1653	35.60
8	A	1663	1636	16.25
9	A	1524	1499	90.86
10	A	1469	1445	140.23
11	A	1348	1326	36.80
12	A	1312	1290	2.79
13	A	1281	1259	20.33
14	A	1252	1231	34.31
15	A	1161	1142	90.00
16	A	1072	1054	35.71
17	A	908	893	119.53
18	A	848	834	118.45
19	A	766	753	18.16
20	A	634	623	31.76
21	A	625	614	28.11
22	A	596	586	34.46
23	A	530	521	111.71
24	A	467	459	1.99
25	A	330	324	46.39
26	A	269	264	21.07
27	A	228	224	6.46
28	A	173	170	13.06
29	A	125	123	14.36
30	A	85	83	44.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	-0.214	-0.024
S2	1.257	-1.341	0.033
N3	0.128	1.144	0.021
N4	1.369	1.783	0.003
N5	-1.295	-0.646	-0.163
N6	-2.358	0.259	0.063
H7	-3.085	0.092	-0.641
H8	-2.773	0.108	0.994
H9	1.506	2.244	-0.906
H10	1.377	2.502	0.734
H11	-0.759	1.655	-0.083
H12	-1.408	-1.641	0.050

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6736	1.3629	2.4101	1.3915	2.4269	3.1810	2.9907	3.0043	3.1287	2.0257	2.0208
S2	1.6736		2.7291	3.1260	2.6518	3.9533	4.6214	4.3890	3.7138	3.9075	3.6124	2.6821
N3	1.3629	2.7291		1.3965	2.2936	2.6389	3.4447	3.2306	1.9919	1.9782	1.0287	3.1807
N4	2.4101	3.1260	1.3965		3.6090	4.0273	4.8077	4.5771	1.0276	1.0252	2.1340	4.4094
N5	1.3915	2.6518	2.2936	3.6090		1.4146	1.9943	2.0228	4.0923	4.2250	2.3634	1.0241
N6	2.4269	3.9533	2.6389	4.0273	1.4146		1.0258	1.0299	4.4508	4.4079	2.1273	2.1246
H7	3.1810	4.6214	3.4447	4.8077	1.9943	1.0258		1.6639	5.0773	5.2543	2.8571	2.5082
H8	2.9907	4.3890	3.2306	4.5771	2.0228	1.0299	1.6639		5.1462	4.7984	2.7584	2.4109
H9	3.0043	3.7138	1.9919	1.0276	4.0923	4.4508	5.0773	5.1462		1.6647	2.4809	4.9498
H10	3.1287	3.9075	1.9782	1.0252	4.2250	4.4079	5.2543	4.7984	1.6647		2.4390	5.0387
H11	2.0257	3.6124	1.0287	2.1340	2.3634	2.1273	2.8571	2.7584	2.4809	2.4390		3.3617
H12	2.0208	2.6821	3.1807	4.4094	1.0241	2.1246	2.5082	2.4109	4.9498	5.0387	3.3617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.711	C1	N3	H11	115.064
C1	N5	N6	119.735	C1	N5	H12	112.680
S2	C1	N3	127.702	S2	C1	N5	119.525
N3	C1	N5	112.756	N3	N4	H9	109.572
N3	N4	H10	108.572	N4	N3	H11	122.538
N5	N6	H7	108.564	N5	N6	H8	110.698
N6	N5	H12	120.351	H7	N6	H8	108.080
H9	N4	H10	108.384

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.342
2	S	-0.281
3	N	-0.468
4	N	-0.524
5	N	-0.454
6	N	-0.596
7	H	0.335
8	H	0.326
9	H	0.320
10	H	0.321
11	H	0.342
12	H	0.337

	x	y	z	Total
	-5.586	3.841	0.179	6.782
CHELPG
AIM
ESP

	x	y	z
x	11.479	-1.119	-0.010
y	-1.119	10.212	-0.035
z	-0.010	-0.035	5.084

<r²>	221.146
(<r²>)^1/2	14.871

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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