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	hartrees
Energy at 0K	-656.444095
Energy at 298.15K	-656.453514
Nuclear repulsion energy	302.977266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3445	3.52
2	A	3465	3401	4.24
3	A	3457	3393	21.93
4	A	3417	3353	1.45
5	A	3377	3314	8.42
6	A	3312	3250	38.35
7	A	1671	1639	69.93
8	A	1652	1621	24.85
9	A	1551	1522	82.48
10	A	1489	1461	191.05
11	A	1367	1341	24.40
12	A	1292	1268	17.91
13	A	1289	1265	0.27
14	A	1264	1241	0.07
15	A	1201	1179	82.87
16	A	1130	1109	37.80
17	A	868	852	117.58
18	A	792	777	90.49
19	A	729	716	85.63
20	A	692	679	64.74
21	A	633	621	2.58
22	A	604	593	33.78
23	A	520	510	63.00
24	A	484	475	1.73
25	A	333	326	66.82
26	A	285	280	17.00
27	A	231	227	6.87
28	A	186	183	27.96
29	A	100	98	40.69
30	A	68	67	9.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	-0.216	-0.014
S2	-1.282	-1.298	0.014
N3	-0.096	1.132	-0.001
N4	-1.291	1.794	0.002
N5	1.266	-0.670	-0.065
N6	2.329	0.205	0.027
H7	2.842	0.098	0.912
H8	2.976	0.090	-0.761
H9	-1.381	2.398	0.823
H10	-1.426	2.334	-0.858
H11	0.826	1.599	-0.028
H12	1.364	-1.686	0.029

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6575	1.3500	2.3760	1.3700	2.3924	3.0295	3.1081	3.0619	3.0293	2.0057	2.0229
S2	1.6575		2.7033	3.0917	2.6249	3.9110	4.4451	4.5443	3.7850	3.7371	3.5829	2.6738
N3	1.3500	2.7033		1.3669	2.2597	2.5960	3.2453	3.3310	1.9839	1.9869	1.0343	3.1735
N4	2.3760	3.0917	1.3669		3.5524	3.9539	4.5594	4.6577	1.0235	1.0241	2.1271	4.3776
N5	1.3700	2.6249	2.2597	3.5524		1.3803	2.0071	1.9964	4.1489	4.1109	2.3121	1.0248
N6	2.3924	3.9110	2.5960	3.9539	1.3803		1.0279	1.0260	4.3826	4.4061	2.0504	2.1235
H7	3.0295	4.4451	3.2453	4.5594	2.0071	1.0279		1.6780	4.8095	5.1325	2.6831	2.4796
H8	3.1081	4.5443	3.3310	4.6577	1.9964	1.0260	1.6780		5.1785	4.9413	2.7263	2.5255
H9	3.0619	3.7850	1.9839	1.0235	4.1489	4.3826	4.8095	5.1785		1.6831	2.4972	4.9847
H10	3.0293	3.7371	1.9869	1.0241	4.1109	4.4061	5.1325	4.9413	1.6831		2.5101	4.9727
H11	2.0057	3.5829	1.0343	2.1271	2.3121	2.0504	2.6831	2.7263	2.4972	2.5101		3.3295
H12	2.0229	2.6738	3.1735	4.3776	1.0248	2.1235	2.4796	2.5255	4.9847	4.9727	3.3295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.971	C1	N3	H11	113.875
C1	N5	N6	120.886	C1	N5	H12	114.507
S2	C1	N3	127.716	S2	C1	N5	119.931
N3	C1	N5	112.351	N3	N4	H9	111.378
N3	N4	H10	111.597	N4	N3	H11	124.119
N5	N6	H7	112.081	N5	N6	H8	111.268
N6	N5	H12	123.314	H7	N6	H8	109.567
H9	N4	H10	110.562

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

using model chemistry: LSDA/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	0.369
2	S	-0.304
3	N	-0.474
4	N	-0.567
5	N	-0.468
6	N	-0.628
7	H	0.348
8	H	0.352
9	H	0.338
10	H	0.338
11	H	0.347
12	H	0.350

	x	y	z	Total
	5.918	3.752	0.161	7.009
CHELPG
AIM
ESP

	x	y	z
x	11.378	1.074	0.004
y	1.074	9.929	-0.019
z	0.004	-0.019	5.010

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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