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	hartrees
Energy at 0K	-658.848195
Energy at 298.15K
HF Energy	-658.848195
Nuclear repulsion energy	301.927180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3488	4.59
2	A	3642	3483	40.61
3	A	3613	3455	6.64
4	A	3573	3418	65.66
5	A	3549	3394	0.06
6	A	3527	3373	1.85
7	A	1711	1636	78.37
8	A	1698	1624	39.24
9	A	1585	1516	114.78
10	A	1538	1471	157.23
11	A	1394	1333	64.55
12	A	1336	1278	0.70
13	A	1315	1258	1.60
14	A	1310	1253	98.20
15	A	1213	1160	107.12
16	A	1129	1080	61.84
17	A	923	883	139.16
18	A	816	780	176.03
19	A	781	747	11.33
20	A	665	636	45.10
21	A	644	616	17.05
22	A	608	581	6.51
23	A	494	472	58.14
24	A	484	463	1.37
25	A	314	301	76.10
26	A	291	278	6.32
27	A	240	229	8.02
28	A	166	159	33.15
29	A	116	111	26.99
30	A	55i	53i	18.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.209	-0.002
S2	-1.253	-1.330	0.002
N3	-0.130	1.132	0.000
N4	-1.363	1.768	0.001
N5	1.284	-0.639	-0.009
N6	2.358	0.252	0.004
H7	2.918	0.133	0.840
H8	2.936	0.132	-0.819
H9	-1.472	2.336	0.830
H10	-1.481	2.322	-0.837
H11	0.732	1.662	-0.006
H12	1.422	-1.638	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6747	1.3466	2.3964	1.3625	2.4111	3.0644	3.0752	3.0516	3.0449	2.0126	2.0217
S2	1.6747		2.7064	3.1007	2.6294	3.9421	4.4986	4.5122	3.7656	3.7545	3.5910	2.6921
N3	1.3466	2.7064		1.3873	2.2661	2.6382	3.3151	3.3269	1.9850	1.9856	1.0121	3.1747
N4	2.3964	3.1007	1.3873		3.5776	4.0170	4.6582	4.6717	1.0112	1.0113	2.0978	4.3992
N5	1.3625	2.6294	2.2661	3.5776		1.3954	1.9963	1.9951	4.1413	4.1350	2.3659	1.0084
N6	2.4111	3.9421	2.6382	4.0170	1.3954		1.0133	1.0131	4.4371	4.4411	2.1510	2.1093
H7	3.0644	4.4986	3.3151	4.6582	1.9963	1.0133		1.6591	4.9113	5.1914	2.7977	2.4645
H8	3.0752	4.5122	3.3269	4.6717	1.9951	1.0131	1.6591		5.1965	4.9297	2.8027	2.4705
H9	3.0516	3.7656	1.9850	1.0112	4.1413	4.4371	4.9113	5.1965		1.6672	2.4519	4.9849
H10	3.0449	3.7545	1.9856	1.0113	4.1350	4.4411	5.1914	4.9297	1.6672		2.4548	4.9810
H11	2.0126	3.5910	1.0121	2.0978	2.3659	2.1510	2.7977	2.8027	2.4519	2.4548		3.3708
H12	2.0217	2.6921	3.1747	4.3992	1.0084	2.1093	2.4645	2.4705	4.9849	4.9810	3.3708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.451	C1	N3	H11	116.418
C1	N5	N6	121.903	C1	N5	H12	116.225
S2	C1	N3	126.881	S2	C1	N5	119.584
N3	C1	N5	113.535	N3	N4	H9	110.731
N3	N4	H10	110.776	N4	N3	H11	121.130
N5	N6	H7	110.947	N5	N6	H8	110.861
N6	N5	H12	121.850	H7	N6	H8	109.915
H9	N4	H10	111.053

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

using model chemistry: wB97X-D/6-311G**

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	0.263
2	S	-0.279
3	N	-0.365
4	N	-0.328
5	N	-0.345
6	N	-0.403
7	H	0.243
8	H	0.243
9	H	0.230
10	H	0.230
11	H	0.239
12	H	0.271

	x	y	z	Total
	5.938	3.986	0.016	7.152
CHELPG
AIM
ESP

	x	y	z
x	11.165	1.338	-0.002
y	1.338	10.074	-0.004
z	-0.002	-0.004	5.111

<r²>	219.011
(<r²>)^1/2	14.799

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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