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	hartrees
Energy at 0K	-57.575642
Energy at 298.15K	-57.586280
Nuclear repulsion energy	135.112591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3863	3489	55.56
2	A	3838	3467	71.08
3	A	3835	3465	3.60
4	A	3809	3441	5.97
5	A	3739	3378	0.89
6	A	3723	3363	1.99
7	A	1871	1690	62.43
8	A	1862	1682	38.28
9	A	1722	1555	160.00
10	A	1672	1510	118.92
11	A	1491	1347	129.91
12	A	1453	1313	1.33
13	A	1433	1295	1.85
14	A	1386	1252	136.25
15	A	1273	1150	99.75
16	A	1181	1067	63.25
17	A	1084	980	189.34
18	A	999	902	229.45
19	A	816	737	24.44
20	A	702	635	6.71
21	A	653	590	59.96
22	A	628	568	1.21
23	A	529	478	89.34
24	A	501	453	1.53
25	A	343	310	89.33
26	A	307	277	7.91
27	A	257	232	6.81
28	A	200	180	50.33
29	A	133	120	21.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.052	0.493	-0.002
S2	0.776	2.018	0.004
N3	0.676	-0.697	-0.001
N4	2.064	-0.808	0.001
N5	-1.305	0.413	-0.011
N6	-1.987	-0.807	0.004
H7	-2.557	-0.869	0.827
H8	-2.575	-0.876	-0.806
H9	2.360	-1.304	0.819
H10	2.363	-1.295	-0.821
H11	0.105	-1.516	-0.007
H12	-1.797	1.280	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6878	1.3439	2.3966	1.3595	2.4182	3.0574	3.0693	3.0383	3.0352	2.0094	2.0095
S2	1.6878		2.7167	3.1058	2.6282	3.9514	4.4852	4.5010	3.7689	3.7651	3.5965	2.6771
N3	1.3439	2.7167		1.3930	2.2709	2.6651	3.3413	3.3535	1.9692	1.9696	0.9978	3.1661
N4	2.3966	3.1058	1.3930		3.5840	4.0514	4.6948	4.7092	1.0013	1.0013	2.0832	4.3899
N5	1.3595	2.6282	2.2709	3.5840		1.3975	1.9777	1.9763	4.1318	4.1272	2.3890	0.9968
N6	2.4182	3.9514	2.6651	4.0514	1.3975		1.0031	1.0029	4.4511	4.4550	2.2088	2.0952
H7	3.0574	4.4852	3.3413	4.6948	1.9777	1.0031		1.6331	4.9364	5.2066	2.8632	2.4232
H8	3.0693	4.5010	3.3535	4.7092	1.9763	1.0029	1.6331		5.2134	4.9560	2.8684	2.4303
H9	3.0383	3.7689	1.9692	1.0013	4.1318	4.4511	4.9364	5.2134		1.6407	2.4114	4.9623
H10	3.0352	3.7651	1.9696	1.0013	4.1272	4.4550	5.2066	4.9560	1.6407		2.4111	4.9619
H11	2.0094	3.5965	0.9978	2.0832	2.3890	2.2088	2.8632	2.8684	2.4114	2.4111		3.3810
H12	2.0095	2.6771	3.1661	4.3899	0.9968	2.0952	2.4232	2.4303	4.9623	4.9619	3.3810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.234	C1	N3	H11	117.439
C1	N5	N6	122.583	C1	N5	H12	116.191
S2	C1	N3	126.933	S2	C1	N5	118.792
N3	C1	N5	114.274	N3	N4	H9	109.582
N3	N4	H10	109.610	N4	N3	H11	120.326
N5	N6	H7	109.851	N5	N6	H8	109.741
N6	N5	H12	121.196	H7	N6	H8	109.000
H9	N4	H10	110.030

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	0.292
2	S	-0.550
3	N	-0.331
4	N	-0.592
5	N	-0.356
6	N	-0.685
7	H	0.355
8	H	0.356
9	H	0.345
10	H	0.345
11	H	0.411
12	H	0.410

	x	y	z	Total
	-4.145	-6.305	0.020	7.545
CHELPG
AIM
ESP

	x	y	z
x	9.448	1.074	0.003
y	1.074	10.308	0.008
z	0.003	0.008	5.563

<r²>	155.329
(<r²>)^1/2	12.463

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)