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	hartrees
Energy at 0K	-58.785359
Energy at 298.15K	-58.795223
Nuclear repulsion energy	133.329411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3552	9.40
2	A	3648	3493	4.60
3	A	3630	3476	72.59
4	A	3625	3471	44.16
5	A	3571	3419	0.96
6	A	3526	3376	1.33
7	A	1723	1650	36.19
8	A	1697	1624	35.65
9	A	1546	1480	224.41
10	A	1522	1457	105.78
11	A	1391	1332	37.91
12	A	1331	1274	1.57
13	A	1310	1254	89.75
14	A	1258	1204	0.00
15	A	1233	1180	49.18
16	A	1142	1094	62.82
17	A	876	839	144.18
18	A	767	735	144.96
19	A	745	714	172.29
20	A	662	633	174.24
21	A	635	608	158.74
22	A	617	591	21.41
23	A	588	563	77.94
24	A	460	440	0.30
25	A	376	360	44.20
26	A	266	255	9.69
27	A	237	227	38.99
28	A	229	219	4.76
29	A	204	195	0.29
30	A	148	142	9.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.026	-0.189	-0.000
S2	-1.331	-1.272	0.000
N3	-0.072	1.176	-0.000
N4	-1.296	1.872	0.000
N5	1.320	-0.686	-0.000
N6	2.428	0.176	0.000
H7	2.971	0.177	0.861
H8	2.972	0.177	-0.860
H9	-1.838	1.668	0.842
H10	-1.838	1.669	-0.842
H11	0.784	1.726	0.000
H12	1.421	-1.698	-0.000

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7364	1.3690	2.4488	1.3863	2.4298	3.0901	3.0902	2.7628	2.7633	2.0597	2.0549
S2	1.7364		2.7534	3.1449	2.7154	4.0286	4.6205	4.6208	3.1005	3.1013	3.6694	2.7843
N3	1.3690	2.7534		1.4078	2.3251	2.6930	3.3170	3.3169	2.0173	2.0173	1.0175	3.2391
N4	2.4488	3.1449	1.4078		3.6590	4.0922	4.6716	4.6717	1.0220	1.0219	2.0853	4.4865
N5	1.3863	2.7154	2.3251	3.6590		1.4036	2.0519	2.0519	4.0280	4.0284	2.4706	1.0175
N6	2.4298	4.0286	2.6930	4.0922	1.4036		1.0175	1.0175	4.5974	4.5977	2.2595	2.1280
H7	3.0901	4.6205	3.3170	4.6716	2.0519	1.0175		1.7209	5.0352	5.3155	2.8149	2.5809
H8	3.0902	4.6208	3.3169	4.6717	2.0519	1.0175	1.7209		5.3152	5.0355	2.8149	2.5811
H9	2.7628	3.1005	2.0173	1.0220	4.0280	4.5974	5.0352	5.3152		1.6842	2.7547	4.7603
H10	2.7633	3.1013	2.0173	1.0219	4.0284	4.5977	5.3155	5.0355	1.6842		2.7547	4.7609
H11	2.0597	3.6694	1.0175	2.0853	2.4706	2.2595	2.8149	2.8149	2.7547	2.7547		3.4829
H12	2.0549	2.7843	3.2391	4.4865	1.0175	2.1280	2.5809	2.5811	4.7603	4.7609	3.4829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	123.736	C1	N3	H11	118.580
C1	N5	N6	121.130	C1	N5	H12	116.650
S2	C1	N3	124.489	S2	C1	N5	120.405
N3	C1	N5	115.106	N3	N4	H9	111.259
N3	N4	H10	111.256	N4	N3	H11	117.684
N5	N6	H7	114.948	N5	N6	H8	114.947
N6	N5	H12	122.221	H7	N6	H8	115.484
H9	N4	H10	110.973

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

using model chemistry: B1B95/CEP-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	-0.384
2	S	-0.272
3	N	-0.119
4	N	-0.416
5	N	-0.153
6	N	-0.524
7	H	0.292
8	H	0.292
9	H	0.283
10	H	0.283
11	H	0.366
12	H	0.351

	x	y	z	Total
	5.085	1.251	0.001	5.236
CHELPG
AIM
ESP

	x	y	z
x	11.124	1.699	-0.000
y	1.699	8.738	-0.000
z	-0.000	-0.000	4.478

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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