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	hartrees
Energy at 0K	-658.773597
Energy at 298.15K
HF Energy	-658.773597
Nuclear repulsion energy	301.545641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3508	12.37
2	A	3658	3485	46.06
3	A	3646	3473	13.43
4	A	3599	3429	71.78
5	A	3570	3401	0.14
6	A	3547	3379	0.96
7	A	1709	1628	79.31
8	A	1697	1616	38.07
9	A	1585	1510	110.57
10	A	1538	1465	156.21
11	A	1397	1331	65.66
12	A	1325	1262	0.40
13	A	1312	1250	87.14
14	A	1308	1246	1.84
15	A	1218	1160	118.79
16	A	1131	1077	68.70
17	A	911	868	148.36
18	A	798	760	146.00
19	A	767	731	58.38
20	A	655	624	18.91
21	A	636	606	47.51
22	A	605	576	13.43
23	A	490	467	48.93
24	A	485	462	2.32
25	A	309	294	72.72
26	A	293	279	6.93
27	A	241	230	8.35
28	A	167	159	34.51
29	A	117	111	24.72
30	A	64i	61i	17.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.208	-0.002
S2	-1.237	-1.342	0.002
N3	-0.146	1.135	-0.000
N4	-1.393	1.747	0.001
N5	1.296	-0.625	-0.009
N6	2.366	0.274	0.004
H7	2.928	0.165	0.842
H8	2.946	0.165	-0.822
H9	-1.524	2.310	0.833
H10	-1.533	2.295	-0.840
H11	0.704	1.687	-0.006
H12	1.443	-1.625	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6751	1.3500	2.3979	1.3657	2.4190	3.0743	3.0849	3.0565	3.0499	2.0231	2.0259
S2	1.6751		2.7067	3.0930	2.6323	3.9488	4.5083	4.5218	3.7559	3.7445	3.5979	2.6952
N3	1.3500	2.7067		1.3897	2.2752	2.6554	3.3316	3.3430	1.9933	1.9940	1.0136	3.1846
N4	2.3979	3.0930	1.3897		3.5861	4.0379	4.6784	4.6915	1.0131	1.0132	2.0984	4.4064
N5	1.3657	2.6323	2.2752	3.5861		1.3978	2.0033	2.0021	4.1562	4.1498	2.3871	1.0105
N6	2.4190	3.9488	2.6554	4.0379	1.3978		1.0151	1.0149	4.4682	4.4724	2.1818	2.1110
H7	3.0743	4.5083	3.3316	4.6784	2.0033	1.0151		1.6642	4.9419	5.2223	2.8256	2.4722
H8	3.0849	4.5218	3.3430	4.6915	2.0021	1.0149	1.6642		5.2268	4.9599	2.8301	2.4783
H9	3.0565	3.7559	1.9933	1.0131	4.1562	4.4682	4.9419	5.2268		1.6735	2.4609	4.9973
H10	3.0499	3.7445	1.9940	1.0132	4.1498	4.4724	5.2223	4.9599	1.6735		2.4639	4.9933
H11	2.0231	3.5979	1.0136	2.0984	2.3871	2.1818	2.8256	2.8301	2.4609	2.4639		3.3937
H12	2.0259	2.6952	3.1846	4.4064	1.0105	2.1110	2.4722	2.4783	4.9973	4.9933	3.3937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.143	C1	N3	H11	117.012
C1	N5	N6	122.159	C1	N5	H12	116.190
S2	C1	N3	126.615	S2	C1	N5	119.571
N3	C1	N5	113.814	N3	N4	H9	111.147
N3	N4	H10	111.197	N4	N3	H11	120.844
N5	N6	H7	111.251	N5	N6	H8	111.160
N6	N5	H12	121.629	H7	N6	H8	110.122
H9	N4	H10	111.362

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.094
2	S	-0.188
3	N	-0.023
4	N	-0.768
5	N	-0.125
6	N	-0.759
7	H	0.323
8	H	0.323
9	H	0.310
10	H	0.310
11	H	0.350
12	H	0.341

	x	y	z	Total
	5.691	3.948	0.018	6.926
CHELPG
AIM
ESP

	x	y	z
x	12.288	1.059	-0.003
y	1.059	11.492	-0.004
z	-0.003	-0.004	6.879

<r²>	219.815
(<r²>)^1/2	14.826

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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