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	hartrees
Energy at 0K	-656.477294
Energy at 298.15K	-656.486646
Nuclear repulsion energy	303.803209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3462	6.93
2	A	3481	3425	29.02
3	A	3474	3419	7.92
4	A	3428	3373	0.68
5	A	3392	3338	6.84
6	A	3355	3301	43.62
7	A	1644	1618	75.84
8	A	1620	1594	28.30
9	A	1532	1507	70.21
10	A	1472	1449	186.43
11	A	1355	1333	22.00
12	A	1280	1260	15.88
13	A	1277	1257	0.16
14	A	1251	1231	0.05
15	A	1189	1170	76.80
16	A	1128	1110	35.03
17	A	852	838	90.40
18	A	788	775	96.52
19	A	737	726	66.89
20	A	676	665	43.24
21	A	636	626	4.03
22	A	604	594	24.05
23	A	517	509	42.04
24	A	481	474	1.27
25	A	318	313	50.37
26	A	283	278	12.80
27	A	230	227	6.38
28	A	182	179	17.54
29	A	95	93	34.95
30	A	43	42	7.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	-0.215	-0.008
S2	-1.260	-1.306	0.008
N3	-0.113	1.127	-0.002
N4	-1.317	1.771	0.002
N5	1.270	-0.653	-0.037
N6	2.327	0.228	0.016
H7	2.870	0.124	0.879
H8	2.948	0.119	-0.791
H9	-1.423	2.361	0.829
H10	-1.448	2.328	-0.845
H11	0.796	1.612	-0.015
H12	1.377	-1.668	0.016

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6504	1.3458	2.3719	1.3638	2.3901	3.0438	3.0890	3.0501	3.0338	2.0014	2.0158
S2	1.6504		2.6899	3.0772	2.6135	3.9014	4.4570	4.5142	3.7609	3.7372	3.5690	2.6615
N3	1.3458	2.6899		1.3657	2.2546	2.6009	3.2683	3.3180	1.9820	1.9835	1.0297	3.1671
N4	2.3719	3.0772	1.3657		3.5457	3.9580	4.5845	4.6423	1.0216	1.0219	2.1191	4.3683
N5	1.3638	2.6135	2.2546	3.5457		1.3769	2.0010	1.9952	4.1334	4.1141	2.3139	1.0216
N6	2.3901	3.9014	2.6009	3.9580	1.3769		1.0249	1.0239	4.3905	4.4050	2.0646	2.1203
H7	3.0438	4.4570	3.2683	4.5845	2.0010	1.0249		1.6719	4.8411	5.1452	2.7048	2.4874
H8	3.0890	4.5142	3.3180	4.6423	1.9952	1.0239	1.6719		5.1726	4.9198	2.7317	2.5129
H9	3.0501	3.7609	1.9820	1.0216	4.1334	4.3905	4.8411	5.1726		1.6746	2.4892	4.9726
H10	3.0338	3.7372	1.9835	1.0219	4.1141	4.4050	5.1452	4.9198	1.6746		2.4968	4.9683
H11	2.0014	3.5690	1.0297	2.1191	2.3139	2.0646	2.7048	2.7317	2.4892	2.4968		3.3305
H12	2.0158	2.6615	3.1671	4.3683	1.0216	2.1203	2.4874	2.5129	4.9726	4.9683	3.3305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.027	C1	N3	H11	114.151
C1	N5	N6	121.403	C1	N5	H12	114.600
S2	C1	N3	127.438	S2	C1	N5	119.938
N3	C1	N5	112.624	N3	N4	H9	111.432
N3	N4	H10	111.547	N4	N3	H11	123.815
N5	N6	H7	112.011	N5	N6	H8	111.571
N6	N5	H12	123.581	H7	N6	H8	109.379
H9	N4	H10	110.064

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

using model chemistry: LSDA/6-31G(2df,p)

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	0.445
2	S	-0.531
3	N	-0.294
4	N	-0.464
5	N	-0.297
6	N	-0.513
7	H	0.283
8	H	0.285
9	H	0.274
10	H	0.274
11	H	0.258
12	H	0.280

	x	y	z	Total
	5.639	3.781	0.082	6.790
CHELPG
AIM
ESP

	x	y	z
x	11.886	0.899	0.005
y	0.899	10.552	-0.011
z	0.005	-0.011	5.811

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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