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	hartrees
Energy at 0K	-658.830333
Energy at 298.15K	-658.839708
HF Energy	-658.830333
Nuclear repulsion energy	300.457302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3502	3453	1.67
2	A	3490	3441	15.36
3	A	3486	3437	4.48
4	A	3445	3397	32.21
5	A	3406	3358	2.98
6	A	3383	3336	7.25
7	A	1669	1645	38.15
8	A	1650	1627	17.16
9	A	1517	1496	68.96
10	A	1463	1443	109.47
11	A	1339	1321	59.56
12	A	1310	1291	2.16
13	A	1277	1259	12.88
14	A	1234	1216	60.72
15	A	1148	1132	92.16
16	A	1048	1033	43.94
17	A	885	872	108.60
18	A	827	815	109.42
19	A	756	746	12.14
20	A	625	616	5.19
21	A	602	593	29.47
22	A	595	586	29.50
23	A	518	511	91.51
24	A	465	458	1.12
25	A	318	313	34.99
26	A	269	265	18.32
27	A	233	230	5.75
28	A	167	165	9.93
29	A	116	115	9.78
30	A	67	66	34.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.211	-0.026
S2	-1.222	-1.356	0.033
N3	-0.157	1.138	0.010
N4	-1.412	1.747	0.007
N5	1.304	-0.617	-0.156
N6	2.360	0.295	0.064
H7	2.777	0.149	0.983
H8	3.075	0.147	-0.642
H9	-1.446	2.443	0.745
H10	-1.576	2.202	-0.888
H11	0.696	1.681	-0.083
H12	1.435	-1.602	0.043

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6660	1.3569	2.4061	1.3842	2.4288	2.9891	3.1691	3.1127	3.0007	2.0211	2.0094
S2	1.6660		2.7119	3.1086	2.6383	3.9447	4.3771	4.6017	3.8714	3.6920	3.5937	2.6685
N3	1.3569	2.7119		1.3948	2.2891	2.6553	3.2459	3.4425	1.9760	1.9874	1.0156	3.1689
N4	2.4061	3.1086	1.3948		3.6038	4.0424	4.5886	4.8073	1.0151	1.0171	2.1113	4.3954
N5	1.3842	2.6383	2.2891	3.6038		1.4131	2.0135	1.9891	4.2110	4.0953	2.3775	1.0134
N6	2.4288	3.9447	2.6553	4.0424	1.4131		1.0192	1.0156	4.4230	4.4761	2.1703	2.1106
H7	2.9891	4.3771	3.2459	4.5886	2.0135	1.0192		1.6521	4.8118	5.1636	2.7951	2.3975
H8	3.1691	4.6017	3.4425	4.8073	1.9891	1.0156	1.6521		5.2565	5.0902	2.8847	2.4931
H9	3.1127	3.8714	1.9760	1.0151	4.2110	4.4230	4.8118	5.2565		1.6555	2.4198	5.0151
H10	3.0007	3.6920	1.9874	1.0171	4.0953	4.4761	5.1636	5.0902	1.6555		2.4663	4.9396
H11	2.0211	3.5937	1.0156	2.1113	2.3775	2.1703	2.7951	2.8847	2.4198	2.4663		3.3669
H12	2.0094	2.6685	3.1689	4.3954	1.0134	2.1106	2.3975	2.4931	5.0151	4.9396	3.3669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.603	C1	N3	H11	116.566
C1	N5	N6	122.823	C1	N5	H12	115.472
S2	C1	N3	126.735	S2	C1	N5	119.099
N3	C1	N5	114.167	N3	N4	H9	110.610
N3	N4	H10	110.669	N4	N3	H11	120.830
N5	N6	H7	111.075	N5	N6	H8	110.970
N6	N5	H12	121.681	H7	N6	H8	109.294
H9	N4	H10	110.262

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

using model chemistry: B97D3/cc-pVTZ

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	0.139
2	S	-0.378
3	N	-0.075
4	N	-0.201
5	N	-0.093
6	N	-0.266
7	H	0.151
8	H	0.160
9	H	0.144
10	H	0.144
11	H	0.134
12	H	0.142

	x	y	z	Total
	5.024	3.794	0.162	6.298
CHELPG
AIM
ESP

	x	y	z
x	12.683	0.992	0.033
y	0.992	11.584	-0.088
z	0.033	-0.088	6.324

<r²>	220.602
(<r²>)^1/2	14.853

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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