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	hartrees
Energy at 0K	-658.682974
Energy at 298.15K	-658.692409
HF Energy	-658.682974
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3413	0.50
2	A	3470	3402	0.75
3	A	3460	3392	10.85
4	A	3393	3326	26.58
5	A	3370	3304	7.83
6	A	3351	3285	12.54
7	A	1698	1665	31.79
8	A	1683	1650	15.24
9	A	1527	1497	90.28
10	A	1484	1455	123.98
11	A	1352	1326	49.18
12	A	1330	1304	4.07
13	A	1296	1271	17.08
14	A	1251	1227	56.54
15	A	1158	1135	89.78
16	A	1068	1047	38.88
17	A	915	897	117.65
18	A	864	847	111.51
19	A	765	750	22.52
20	A	634	621	20.37
21	A	626	613	42.96
22	A	598	586	50.51
23	A	531	521	113.37
24	A	467	458	1.95
25	A	328	322	42.42
26	A	271	266	22.89
27	A	228	223	6.39
28	A	171	168	6.16
29	A	121	119	18.60
30	A	89	87	48.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.213	-0.021
S2	-1.246	-1.344	0.037
N3	-0.135	1.143	0.037
N4	-1.383	1.770	0.001
N5	1.298	-0.636	-0.180
N6	2.358	0.270	0.066
H7	2.748	0.121	1.003
H8	3.096	0.092	-0.618
H9	-1.376	2.533	0.679
H10	-1.541	2.165	-0.930
H11	0.734	1.663	-0.108
H12	1.419	-1.623	0.042

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6707	1.3621	2.4073	1.3918	2.4266	2.9690	3.1851	3.1421	2.9663	2.0226	2.0151
S2	1.6707		2.7243	3.1177	2.6498	3.9494	4.3631	4.6196	3.9323	3.6520	3.6033	2.6799
N3	1.3621	2.7243		1.3974	2.2947	2.6417	3.2077	3.4597	1.9707	1.9894	1.0227	3.1732
N4	2.4073	3.1177	1.3974		3.6071	4.0314	4.5599	4.8227	1.0205	1.0237	2.1225	4.4014
N5	1.3918	2.6498	2.2947	3.6071		1.4159	2.0187	1.9881	4.2344	4.0583	2.3681	1.0194
N6	2.4266	3.9494	2.6417	4.0314	1.4159		1.0257	1.0211	4.4092	4.4483	2.1468	2.1137
H7	2.9690	4.3631	3.2077	4.5599	2.0187	1.0257		1.6573	4.7888	5.1296	2.7694	2.3946
H8	3.1851	4.6196	3.4597	4.8227	1.9881	1.0211	1.6573		5.2568	5.0886	2.8818	2.4876
H9	3.1421	3.9323	1.9707	1.0205	4.2344	4.4092	4.7888	5.2568		1.6587	2.4141	5.0493
H10	2.9663	3.6520	1.9894	1.0237	4.0583	4.4483	5.1296	5.0886	1.6587		2.4704	4.9052
H11	2.0226	3.6033	1.0227	2.1225	2.3681	2.1468	2.7694	2.8818	2.4141	2.4704		3.3604
H12	2.0151	2.6799	3.1732	4.4014	1.0194	2.1137	2.3946	2.4876	5.0493	4.9052	3.3604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.609	C1	N3	H11	116.277
C1	N5	N6	122.479	C1	N5	H12	115.644
S2	C1	N3	127.068	S2	C1	N5	119.188
N3	C1	N5	113.743	N3	N4	H9	110.218
N3	N4	H10	110.277	N4	N3	H11	121.113
N5	N6	H7	110.786	N5	N6	H8	110.674
N6	N5	H12	121.853	H7	N6	H8	109.157
H9	N4	H10	110.165

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

using model chemistry: B97D3/6-31G*

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
1	C	0.365
2	S	-0.293
3	N	-0.472
4	N	-0.518
5	N	-0.460
6	N	-0.592
7	H	0.323
8	H	0.332
9	H	0.318
10	H	0.318
11	H	0.343
12	H	0.337

	x	y	z	Total
	5.458	3.806	0.058	6.655
CHELPG
AIM
ESP

	x	y	z
x	11.334	1.136	0.020
y	1.136	10.123	-0.023
z	0.020	-0.023	5.050

<r²>	220.587
(<r²>)^1/2	14.852

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

using model chemistry: B97D3/6-31G*

States and conformations

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