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	hartrees
Energy at 0K	-658.719370
Energy at 298.15K	-658.728721
HF Energy	-658.719370
Nuclear repulsion energy	299.692170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3474	4.68
2	A	3511	3450	6.30
3	A	3500	3440	21.37
4	A	3449	3390	41.90
5	A	3425	3366	3.92
6	A	3397	3338	7.11
7	A	1673	1644	46.22
8	A	1654	1626	20.55
9	A	1518	1492	70.13
10	A	1468	1443	120.21
11	A	1338	1315	62.85
12	A	1300	1278	1.46
13	A	1272	1250	15.93
14	A	1238	1217	56.82
15	A	1158	1138	109.48
16	A	1052	1034	54.20
17	A	882	867	128.18
18	A	794	781	144.64
19	A	754	741	6.97
20	A	621	610	8.57
21	A	610	599	42.73
22	A	591	581	26.46
23	A	517	508	97.42
24	A	465	457	1.21
25	A	324	319	44.02
26	A	270	265	17.95
27	A	230	226	7.19
28	A	168	165	12.53
29	A	117	115	11.61
30	A	74	73	38.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.214	-0.027
S2	-1.237	-1.349	0.033
N3	-0.146	1.143	0.001
N4	-1.401	1.754	0.007
N5	1.307	-0.629	-0.155
N6	2.365	0.284	0.066
H7	2.784	0.145	0.989
H8	3.080	0.146	-0.647
H9	-1.454	2.423	0.773
H10	-1.573	2.223	-0.882
H11	0.715	1.684	-0.081
H12	1.438	-1.618	0.046

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6704	1.3637	2.4082	1.3899	2.4317	2.9973	3.1748	3.1096	3.0168	2.0329	2.0209
S2	1.6704		2.7207	3.1079	2.6505	3.9551	4.3945	4.6185	3.8504	3.7025	3.6083	2.6887
N3	1.3637	2.7207		1.3953	2.2973	2.6552	3.2489	3.4380	1.9859	1.9955	1.0198	3.1837
N4	2.4082	3.1079	1.3953		3.6109	4.0432	4.5891	4.8048	1.0179	1.0197	2.1182	4.4083
N5	1.3899	2.6505	2.2973	3.6109		1.4149	2.0218	1.9965	4.2191	4.1182	2.3887	1.0174
N6	2.4317	3.9551	2.6552	4.0432	1.4149		1.0227	1.0189	4.4342	4.4911	2.1693	2.1157
H7	2.9973	4.3945	3.2489	4.5891	2.0218	1.0227		1.6629	4.8159	5.1768	2.7916	2.4100
H8	3.1748	4.6185	3.4380	4.8048	1.9965	1.0189	1.6629		5.2682	5.1006	2.8770	2.5074
H9	3.1096	3.8504	1.9859	1.0179	4.2191	4.4342	4.8159	5.2682		1.6710	2.4452	5.0224
H10	3.0168	3.7025	1.9955	1.0197	4.1182	4.4911	5.1768	5.1006	1.6710		2.4832	4.9681
H11	2.0329	3.6083	1.0198	2.1182	2.3887	2.1693	2.7916	2.8770	2.4452	2.4832		3.3824
H12	2.0209	2.6887	3.1837	4.4083	1.0174	2.1157	2.4100	2.5074	5.0224	4.9681	3.3824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.255	C1	N3	H11	116.800
C1	N5	N6	122.539	C1	N5	H12	115.742
S2	C1	N3	126.580	S2	C1	N5	119.351
N3	C1	N5	114.069	N3	N4	H9	111.002
N3	N4	H10	111.061	N4	N3	H11	120.943
N5	N6	H7	111.393	N5	N6	H8	111.285
N6	N5	H12	121.696	H7	N6	H8	109.650
H9	N4	H10	110.864

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

using model chemistry: B97D3/6-31+G**

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	-0.244
2	S	-0.136
3	N	0.025
4	N	-0.738
5	N	-0.069
6	N	-0.705
7	H	0.309
8	H	0.313
9	H	0.298
10	H	0.301
11	H	0.337
12	H	0.310

	x	y	z	Total
	5.141	3.786	0.241	6.390
CHELPG
AIM
ESP

	x	y	z
x	13.507	1.097	-0.007
y	1.097	12.612	-0.073
z	-0.007	-0.073	7.266

<r²>	221.948
(<r²>)^1/2	14.898

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

using model chemistry: B97D3/6-31+G**

States and conformations

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