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	hartrees
Energy at 0K	-658.846188
Energy at 298.15K	-658.855752
HF Energy	-658.846188
Nuclear repulsion energy	300.444097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3539	3395	0.34
2	A	3533	3390	16.29
3	A	3526	3382	2.58
4	A	3467	3326	38.44
5	A	3442	3302	3.42
6	A	3420	3281	6.41
7	A	1732	1662	37.44
8	A	1716	1647	18.99
9	A	1567	1503	107.48
10	A	1515	1453	140.45
11	A	1383	1327	52.11
12	A	1347	1292	2.06
13	A	1316	1262	20.99
14	A	1282	1230	61.16
15	A	1180	1132	95.25
16	A	1093	1049	41.13
17	A	958	919	130.05
18	A	899	862	125.40
19	A	780	748	19.40
20	A	642	616	17.50
21	A	630	604	32.21
22	A	612	587	49.40
23	A	542	520	120.14
24	A	472	453	2.42
25	A	336	322	50.64
26	A	273	262	19.66
27	A	232	222	5.94
28	A	180	173	21.58
29	A	138	133	19.52
30	A	90	86	35.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	-0.202	-0.009
S2	1.194	-1.380	0.007
N3	0.190	1.143	-0.006
N4	1.464	1.716	0.003
N5	-1.314	-0.592	-0.035
N6	-2.375	0.332	0.017
H7	-2.989	0.191	-0.786
H8	-2.921	0.186	0.867
H9	1.580	2.293	-0.829
H10	1.560	2.309	0.827
H11	-0.658	1.710	-0.015
H12	-1.478	-1.593	0.013

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6722	1.3580	2.4089	1.3778	2.4412	3.1198	3.0812	3.0613	3.0684	2.0250	2.0343
S2	1.6722		2.7158	3.1071	2.6296	3.9583	4.5380	4.4866	3.7861	3.7961	3.6029	2.6806
N3	1.3580	2.7158		1.3974	2.2966	2.6899	3.4084	3.3701	1.9829	1.9822	1.0200	3.2041
N4	2.4089	3.1071	1.3974		3.6122	4.0810	4.7725	4.7246	1.0195	1.0194	2.1227	4.4273
N5	1.3778	2.6296	2.2966	3.6122		1.4076	1.9952	2.0007	4.1627	4.1736	2.3941	1.0150
N6	2.4412	3.9583	2.6899	4.0810	1.4076		1.0206	1.0214	4.4945	4.4773	2.2018	2.1233
H7	3.1198	4.5380	3.4084	4.7725	1.9952	1.0206		1.6551	5.0289	5.2703	2.8867	2.4704
H8	3.0812	4.4866	3.3701	4.7246	2.0007	1.0214	1.6551		5.2515	4.9588	2.8680	2.4448
H9	3.0613	3.7861	1.9829	1.0195	4.1627	4.4945	5.0289	5.2515		1.6563	2.4517	5.0154
H10	3.0684	3.7961	1.9822	1.0194	4.1736	4.4773	5.2703	4.9588	1.6563		2.4469	5.0111
H11	2.0250	3.6029	1.0200	2.1227	2.3941	2.2018	2.8867	2.8680	2.4517	2.4469		3.4033
H12	2.0343	2.6806	3.2041	4.4273	1.0150	2.1233	2.4704	2.4448	5.0154	5.0111	3.4033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.904	C1	N3	H11	116.041
C1	N5	N6	122.422	C1	N5	H12	115.630
S2	C1	N3	127.030	S2	C1	N5	118.806
N3	C1	N5	114.163	N3	N4	H9	109.260
N3	N4	H10	109.208	N4	N3	H11	122.054
N5	N6	H7	109.474	N5	N6	H8	109.886
N6	N5	H12	121.592	H7	N6	H8	108.286
H9	N4	H10	108.654

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

using model chemistry: TPSSh/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	0.376
2	S	-0.291
3	N	-0.503
4	N	-0.538
5	N	-0.485
6	N	-0.617
7	H	0.345
8	H	0.335
9	H	0.330
10	H	0.330
11	H	0.363
12	H	0.355

	x	y	z	Total
	-5.666	3.932	0.308	6.904
CHELPG
AIM
ESP

	x	y	z
x	11.014	-1.139	0.031
y	-1.139	9.876	-0.040
z	0.031	-0.040	5.019

<r²>	219.814
(<r²>)^1/2	14.826

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

using model chemistry: TPSSh/6-31G*

States and conformations

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