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	hartrees
Energy at 0K	-268.917594
Energy at 298.15K	-268.927958
Nuclear repulsion energy	224.357644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3913	3522	21.91
2	A	3898	3508	110.32
3	A	3886	3497	17.14
4	A	3882	3493	69.31
5	A	3776	3398	4.94
6	A	3762	3385	4.70
7	A	1872	1685	36.06
8	A	1855	1670	53.13
9	A	1705	1534	199.18
10	A	1685	1517	147.26
11	A	1524	1371	126.33
12	A	1445	1301	1.94
13	A	1402	1262	151.98
14	A	1393	1253	0.38
15	A	1311	1180	31.09
16	A	1188	1069	53.20
17	A	986	887	150.98
18	A	870	783	293.40
19	A	831	748	220.47
20	A	769	692	77.92
21	A	693	623	176.23
22	A	686	618	7.07
23	A	620	558	27.60
24	A	486	438	0.33
25	A	410	369	49.23
26	A	295	266	8.95
27	A	276	249	25.08
28	A	254	229	7.62
29	A	231	208	11.87
30	A	165	148	7.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.067	0.511	-0.000
S2	0.918	2.029	0.000
N3	0.664	-0.689	0.000
N4	2.050	-0.881	-0.000
N5	-1.291	0.498	-0.000
N6	-2.016	-0.694	0.000
H7	-2.528	-0.855	0.842
H8	-2.528	-0.855	-0.842
H9	2.475	-0.518	0.829
H10	2.475	-0.515	-0.829
H11	0.109	-1.514	-0.000
H12	-1.756	1.378	0.000

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7405	1.3402	2.4222	1.3584	2.4063	3.0511	3.0511	2.7463	2.7448	2.0252	2.0194
S2	1.7405		2.7302	3.1226	2.6873	4.0026	4.5716	4.5719	3.0981	3.0958	3.6345	2.7521
N3	1.3402	2.7302		1.3986	2.2880	2.6805	3.3059	3.3057	1.9987	1.9985	0.9945	3.1835
N4	2.4222	3.1226	1.3986		3.6145	4.0703	4.6550	4.6546	1.0003	1.0003	2.0416	4.4261
N5	1.3584	2.6873	2.2880	3.6145		1.3953	2.0177	2.0176	3.9879	3.9867	2.4517	0.9952
N6	2.4063	4.0026	2.6805	4.0703	1.3953		0.9984	0.9984	4.5704	4.5701	2.2780	2.0881
H7	3.0511	4.5716	3.3059	4.6550	2.0177	0.9984		1.6835	5.0146	5.2854	2.8459	2.5079
H8	3.0511	4.5719	3.3057	4.6546	2.0176	0.9984	1.6835		5.2854	5.0142	2.8453	2.5087
H9	2.7463	3.0981	1.9987	1.0003	3.9879	4.5704	5.0146	5.2854		1.6578	2.6980	4.7101
H10	2.7448	3.0958	1.9985	1.0003	3.9867	4.5701	5.2854	5.0142	1.6578		2.6983	4.7088
H11	2.0252	3.6345	0.9945	2.0416	2.4517	2.2780	2.8459	2.8453	2.6980	2.6983		3.4417
H12	2.0194	2.7521	3.1835	4.4261	0.9952	2.0881	2.5079	2.5087	4.7101	4.7088	3.4417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	124.337	C1	N3	H11	119.585
C1	N5	N6	121.816	C1	N5	H12	117.363
S2	C1	N3	124.290	S2	C1	N5	119.758
N3	C1	N5	115.952	N3	N4	H9	111.779
N3	N4	H10	111.760	N4	N3	H11	116.077
N5	N6	H7	113.871	N5	N6	H8	113.860
N6	N5	H12	120.821	H7	N6	H8	114.943
H9	N4	H10	111.918

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

using model chemistry: HF/LANL2DZ

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	0.030
2	S	-0.162
3	N	-0.424
4	N	-0.549
5	N	-0.431
6	N	-0.639
7	H	0.340
8	H	0.340
9	H	0.332
10	H	0.332
11	H	0.429
12	H	0.400

	x	y	z	Total
	-4.418	-3.471	0.003	5.618
CHELPG
AIM
ESP

	x	y	z
x	8.184	1.787	0.001
y	1.787	8.695	0.000
z	0.001	0.000	4.095

<r²>	181.823
(<r²>)^1/2	13.484

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

using model chemistry: HF/LANL2DZ

States and conformations

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