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	hartrees
Energy at 0K	-658.392906
Energy at 298.15K	-658.402253
Nuclear repulsion energy	299.335350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3516	3476	6.39
2	A	3485	3445	8.51
3	A	3480	3441	24.86
4	A	3413	3374	10.72
5	A	3409	3370	39.25
6	A	3379	3340	4.09
7	A	1652	1633	49.85
8	A	1632	1614	22.07
9	A	1500	1483	74.78
10	A	1451	1435	141.53
11	A	1325	1310	47.15
12	A	1282	1267	0.73
13	A	1256	1241	25.25
14	A	1238	1224	26.77
15	A	1158	1145	104.08
16	A	1059	1047	53.10
17	A	872	862	126.22
18	A	781	772	139.06
19	A	750	742	14.32
20	A	622	615	26.53
21	A	614	607	28.44
22	A	590	584	23.18
23	A	508	502	81.53
24	A	464	459	1.63
25	A	324	320	49.51
26	A	268	264	14.81
27	A	223	221	7.86
28	A	170	168	18.45
29	A	115	113	8.90
30	A	89	88	35.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.215	-0.026
S2	-1.247	-1.345	0.028
N3	-0.139	1.145	-0.006
N4	-1.389	1.764	0.007
N5	1.304	-0.638	-0.133
N6	2.367	0.274	0.059
H7	2.814	0.138	0.974
H8	3.067	0.145	-0.677
H9	-1.460	2.399	0.806
H10	-1.549	2.274	-0.866
H11	0.735	1.678	-0.060
H12	1.431	-1.636	0.050

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6727	1.3655	2.4097	1.3894	2.4331	3.0205	3.1702	3.1006	3.0419	2.0369	2.0282
S2	1.6727		2.7251	3.1119	2.6525	3.9604	4.4252	4.6180	3.8299	3.7395	3.6164	2.6937
N3	1.3655	2.7251		1.3953	2.2973	2.6541	3.2701	3.4248	1.9942	2.0003	1.0260	3.1935
N4	2.4097	3.1119	1.3953		3.6118	4.0417	4.6091	4.7905	1.0228	1.0240	2.1277	4.4173
N5	1.3894	2.6525	2.2973	3.6118		1.4136	2.0263	2.0037	4.2126	4.1418	2.3863	1.0223
N6	2.4331	3.9604	2.6541	4.0417	1.4136		1.0273	1.0239	4.4406	4.4933	2.1562	2.1270
H7	3.0205	4.4252	3.2701	4.6091	2.0263	1.0273		1.6709	4.8376	5.1941	2.7858	2.4315
H8	3.1702	4.6180	3.4248	4.7905	2.0037	1.0239	1.6709		5.2699	5.0865	2.8582	2.5249
H9	3.1006	3.8299	1.9942	1.0228	4.2126	4.4406	4.8376	5.2699		1.6791	2.4672	5.0206
H10	3.0419	3.7395	2.0003	1.0240	4.1418	4.4933	5.1941	5.0865	1.6791		2.4945	5.0000
H11	2.0369	3.6164	1.0260	2.1277	2.3863	2.1562	2.7858	2.8582	2.4672	2.4945		3.3880
H12	2.0282	2.6937	3.1935	4.4173	1.0223	2.1270	2.4315	2.5249	5.0206	5.0000	3.3880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.576	C1	N3	H11	116.073
C1	N5	N6	120.461	C1	N5	H12	113.615
S2	C1	N3	127.224	S2	C1	N5	119.759
N3	C1	N5	112.999	N3	N4	H9	110.165
N3	N4	H10	110.612	N4	N3	H11	122.249
N5	N6	H7	111.249	N5	N6	H8	109.535
N6	N5	H12	120.820	H7	N6	H8	109.092
H9	N4	H10	110.243

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

using model chemistry: PBEPBE/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	-0.275
2	S	-0.123
3	N	0.043
4	N	-0.763
5	N	-0.054
6	N	-0.719
7	H	0.314
8	H	0.317
9	H	0.303
10	H	0.305
11	H	0.339
12	H	0.313

	x	y	z	Total
	5.235	3.761	0.284	6.452
CHELPG
AIM
ESP

	x	y	z
x	13.743	1.087	-0.007
y	1.087	12.791	-0.057
z	-0.007	-0.057	7.301

<r²>	222.545
(<r²>)^1/2	14.918

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

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

States and conformations

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