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	hartrees
Energy at 0K	-656.470706
Energy at 298.15K	-656.481217
Nuclear repulsion energy	301.431350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3907	3527	20.90
2	A	3888	3511	105.63
3	A	3878	3501	71.82
4	A	3870	3495	16.15
5	A	3774	3408	8.30
6	A	3753	3389	7.54
7	A	1890	1706	33.59
8	A	1870	1688	52.23
9	A	1724	1557	252.36
10	A	1707	1542	92.16
11	A	1539	1389	109.31
12	A	1464	1322	2.99
13	A	1411	1274	174.70
14	A	1408	1271	0.73
15	A	1318	1190	17.84
16	A	1193	1077	37.31
17	A	993	897	184.50
18	A	884	798	280.20
19	A	869	785	271.34
20	A	771	696	104.03
21	A	740	668	123.17
22	A	705	636	37.33
23	A	631	570	30.33
24	A	494	446	0.57
25	A	421	380	45.92
26	A	301	271	9.78
27	A	285	257	25.61
28	A	259	234	8.57
29	A	243	219	13.20
30	A	176	159	5.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	-0.167	-0.000
S2	-1.319	-1.262	0.000
N3	-0.072	1.156	-0.000
N4	-1.279	1.846	0.000
N5	1.293	-0.662	-0.000
N6	2.407	0.166	0.000
H7	2.939	0.129	0.841
H8	2.939	0.130	-0.840
H9	-1.808	1.667	0.827
H10	-1.808	1.668	-0.826
H11	0.751	1.712	0.000
H12	1.393	-1.650	0.000

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7459	1.3285	2.4077	1.3467	2.3896	3.0324	3.0322	2.7323	2.7329	2.0092	2.0065
S2	1.7459		2.7213	3.1089	2.6804	3.9904	4.5579	4.5581	3.0824	3.0834	3.6237	2.7395
N3	1.3285	2.7213		1.3905	2.2738	2.6697	3.2909	3.2901	1.9897	1.9896	0.9927	3.1655
N4	2.4077	3.1089	1.3905		3.5930	4.0514	4.6315	4.6310	0.9976	0.9976	2.0341	4.4003
N5	1.3467	2.6804	2.2738	3.5930		1.3876	2.0104	2.0103	3.9655	3.9661	2.4356	0.9928
N6	2.3896	3.9904	2.6697	4.0514	1.3876		0.9953	0.9953	4.5502	4.5507	2.2664	2.0795
H7	3.0324	4.5579	3.2909	4.6315	2.0104	0.9953		1.6807	4.9902	5.2617	2.8291	2.5022
H8	3.0322	4.5581	3.2901	4.6310	2.0103	0.9953	1.6807		5.2608	4.9902	2.8284	2.5030
H9	2.7323	3.0824	1.9897	0.9976	3.9655	4.5502	4.9902	5.2608		1.6532	2.6892	4.6827
H10	2.7329	3.0834	1.9896	0.9976	3.9661	4.5507	5.2617	4.9902	1.6532		2.6894	4.6836
H11	2.0092	3.6237	0.9927	2.0341	2.4356	2.2664	2.8291	2.8284	2.6892	2.6894		3.4230
H12	2.0065	2.7395	3.1655	4.4003	0.9928	2.0795	2.5022	2.5030	4.6827	4.6836	3.4230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	124.615	C1	N3	H11	119.192
C1	N5	N6	121.833	C1	N5	H12	117.310
S2	C1	N3	123.978	S2	C1	N5	119.604
N3	C1	N5	116.418	N3	N4	H9	111.796
N3	N4	H10	111.791	N4	N3	H11	116.193
N5	N6	H7	114.048	N5	N6	H8	114.044
N6	N5	H12	120.857	H7	N6	H8	115.199
H9	N4	H10	111.908

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

using model chemistry: HF/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	CHELPG
1	C	0.414	0.050
2	S	-0.185	-0.539
3	N	-0.684	0.341
4	N	-0.553	-1.058
5	N	-0.664	0.025
6	N	-0.613	-0.858
7	H	0.364	0.397
8	H	0.364	0.397
9	H	0.359	0.439
10	H	0.359	0.440
11	H	0.430	0.135
12	H	0.409	0.230

	x	y	z	Total
	5.570	1.726	0.002	5.831
CHELPG	-5.654	1.788	0.002	5.930
AIM
ESP

	x	y	z
x	9.416	1.147	-0.000
y	1.147	7.541	-0.001
z	-0.000	-0.001	4.160

<r²>	220.435
(<r²>)^1/2	14.847

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

using model chemistry: HF/6-31G

States and conformations

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