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	hartrees
Energy at 0K	-658.990692
Energy at 298.15K	-659.000202
HF Energy	-658.990692
Nuclear repulsion energy	301.095080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3435	22.07
2	A	3546	3434	4.66
3	A	3529	3417	4.21
4	A	3496	3385	44.63
5	A	3459	3349	0.80
6	A	3436	3327	2.81
7	A	1700	1646	43.18
8	A	1682	1629	21.31
9	A	1538	1489	92.57
10	A	1491	1444	133.30
11	A	1358	1315	54.92
12	A	1327	1285	1.08
13	A	1296	1255	17.46
14	A	1262	1222	63.13
15	A	1161	1124	88.32
16	A	1073	1039	44.17
17	A	927	897	117.97
18	A	866	839	119.21
19	A	772	748	12.14
20	A	636	616	2.24
21	A	617	597	25.97
22	A	604	585	34.31
23	A	529	512	89.76
24	A	468	453	1.82
25	A	324	314	42.91
26	A	269	260	13.40
27	A	226	219	6.18
28	A	177	172	18.70
29	A	126	122	10.03
30	A	85	83	29.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	-0.200	-0.009
S2	1.177	-1.384	0.007
N3	0.202	1.138	-0.006
N4	1.483	1.698	0.003
N5	-1.315	-0.579	-0.034
N6	-2.374	0.348	0.016
H7	-2.986	0.214	-0.784
H8	-2.920	0.209	0.863
H9	1.611	2.270	-0.826
H10	1.592	2.285	0.824
H11	-0.634	1.714	-0.014
H12	-1.481	-1.574	0.014

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6669	1.3530	2.4058	1.3726	2.4399	3.1160	3.0781	3.0579	3.0646	2.0171	2.0231
S2	1.6669		2.7047	3.0971	2.6193	3.9503	4.5283	4.4780	3.7729	3.7820	3.5883	2.6642
N3	1.3530	2.7047		1.3977	2.2914	2.6941	3.4088	3.3705	1.9848	1.9841	1.0144	3.1921
N4	2.4058	3.0971	1.3977		3.6071	4.0858	4.7736	4.7259	1.0154	1.0153	2.1167	4.4143
N5	1.3726	2.6193	2.2914	3.6071		1.4074	1.9950	2.0002	4.1599	4.1703	2.3915	1.0103
N6	2.4399	3.9503	2.6941	4.0858	1.4074		1.0162	1.0170	4.5038	4.4872	2.2122	2.1191
H7	3.1160	4.5283	3.4088	4.7736	1.9950	1.0162		1.6483	5.0360	5.2758	2.8936	2.4695
H8	3.0781	4.4780	3.3705	4.7259	2.0002	1.0170	1.6483		5.2561	4.9666	2.8734	2.4442
H9	3.0579	3.7729	1.9848	1.0154	4.1599	4.5038	5.0360	5.2561		1.6500	2.4514	5.0041
H10	3.0646	3.7820	1.9841	1.0153	4.1703	4.4872	5.2758	4.9666	1.6500		2.4464	4.9994
H11	2.0171	3.5883	1.0144	2.1167	2.3915	2.2122	2.8936	2.8734	2.4514	2.4464		3.3952
H12	2.0231	2.6642	3.1921	4.4143	1.0103	2.1191	2.4695	2.4442	5.0041	4.9994	3.3952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.988	C1	N3	H11	116.131
C1	N5	N6	122.714	C1	N5	H12	115.360
S2	C1	N3	126.868	S2	C1	N5	118.708
N3	C1	N5	114.423	N3	N4	H9	109.658
N3	N4	H10	109.607	N4	N3	H11	121.880
N5	N6	H7	109.752	N5	N6	H8	110.144
N6	N5	H12	121.579	H7	N6	H8	108.324
H9	N4	H10	108.690

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

using model chemistry: TPSSh/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	0.184
2	S	-0.397
3	N	-0.101
4	N	-0.205
5	N	-0.115
6	N	-0.276
7	H	0.164
8	H	0.155
9	H	0.148
10	H	0.147
11	H	0.144
12	H	0.151

	x	y	z	Total
	-5.225	3.873	0.311	6.512
CHELPG
AIM
ESP

	x	y	z
x	12.308	-0.981	0.006
y	-0.981	11.264	-0.071
z	0.006	-0.071	6.247

<r²>	219.661
(<r²>)^1/2	14.821

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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