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	hartrees
Energy at 0K	-651.025858
Energy at 298.15K	-651.035404
Nuclear repulsion energy	296.459438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3243	6.31
2	A	3555	3172	1.34
3	A	3496	3120	15.23
4	A	3460	3088	95.23
5	A	3440	3070	3.18
6	A	3110	2775	105.78
7	A	1808	1613	2.04
8	A	1805	1611	7.11
9	A	1562	1394	49.09
10	A	1507	1345	32.04
11	A	1433	1279	142.29
12	A	1407	1255	69.80
13	A	1351	1206	83.22
14	A	1331	1188	17.32
15	A	1299	1159	30.05
16	A	1134	1012	7.81
17	A	1062	948	38.08
18	A	1027	916	45.49
19	A	942	841	176.82
20	A	769	687	79.94
21	A	697	622	48.38
22	A	576	514	4.11
23	A	543	485	115.47
24	A	423	378	7.35
25	A	394	352	37.87
26	A	282	252	14.13
27	A	278	248	9.96
28	A	227	203	13.42
29	A	168	150	14.59
30	A	124	111	16.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.259	-0.149
S2	-1.361	-1.166	0.063
N3	-0.024	1.162	-0.341
N4	-1.246	1.806	0.266
N5	1.364	-0.763	-0.291
N6	2.353	0.255	0.245
H7	2.786	-0.192	1.111
H8	3.148	0.213	-0.464
H9	-1.700	2.247	-0.600
H10	-1.840	0.892	0.373
H11	0.894	1.526	0.068
H12	1.444	-1.680	0.239

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6374	1.4343	2.4401	1.4744	2.4543	3.0720	3.2127	3.0536	2.2206	2.0151	2.0729
S2	1.6374		2.7153	2.9814	2.7770	3.9806	4.3871	4.7444	3.4935	2.1358	3.5121	2.8568
N3	1.4343	2.7153		1.5086	2.3741	2.6105	3.4409	3.3128	2.0132	1.9703	1.0686	3.2512
N4	2.4401	2.9814	1.5086		3.7043	3.9188	4.5789	4.7301	1.0728	1.0956	2.1669	4.4033
N5	1.4744	2.7770	2.3741	3.7043		1.5171	2.0771	2.0411	4.3063	3.6668	2.3650	1.0621
N6	2.4543	3.9806	2.6105	3.9188	1.5171		1.0670	1.0657	4.5942	4.2430	1.9434	2.1382
H7	3.0720	4.3871	3.4409	4.5789	2.0771	1.0670		1.6660	5.3856	4.8087	2.7611	2.1856
H8	3.2127	4.7444	3.3128	4.7301	2.0411	1.0657	1.6660		5.2587	5.1029	2.6623	2.6428
H9	3.0536	3.4935	2.0132	1.0728	4.3063	4.5942	5.3856	5.2587		1.6745	2.7737	5.1000
H10	2.2206	2.1358	1.9703	1.0956	3.6668	4.2430	4.8087	5.1029	1.6745		2.8231	4.1734
H11	2.0151	3.5121	1.0686	2.1669	2.3650	1.9434	2.7611	2.6623	2.7737	2.8231		3.2581
H12	2.0729	2.8568	3.2512	4.4033	1.0621	2.1382	2.1856	2.6428	5.1000	4.1734	3.2581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	111.995	C1	N3	H11	106.324
C1	N5	N6	110.247	C1	N5	H12	108.524
S2	C1	N3	124.121	S2	C1	N5	126.280
N3	C1	N5	109.405	N3	N4	H9	101.154
N3	N4	H10	97.049	N4	N3	H11	113.346
N5	N6	H7	105.664	N5	N6	H8	103.027
N6	N5	H12	110.756	H7	N6	H8	102.735
H9	N4	H10	101.101

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

using model chemistry: B3LYP/STO-3G

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	0.013
2	S	-0.017
3	N	-0.243
4	N	-0.289
5	N	-0.233
6	N	-0.295
7	H	0.170
8	H	0.183
9	H	0.156
10	H	0.153
11	H	0.219
12	H	0.182

	x	y	z	Total
	3.062	-1.130	0.606	3.319
CHELPG
AIM
ESP

	x	y	z
x	7.837	0.573	-0.034
y	0.573	5.920	-0.625
z	-0.034	-0.625	2.194

<r²>	216.856
(<r²>)^1/2	14.726

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

using model chemistry: B3LYP/STO-3G

States and conformations

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