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	hartrees
Energy at 0K	-58.874442
Energy at 298.15K	-58.884127
Nuclear repulsion energy	132.395567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3534	5.19
2	A	3605	3491	71.19
3	A	3591	3477	2.27
4	A	3586	3473	28.92
5	A	3513	3402	0.30
6	A	3472	3363	0.78
7	A	1716	1662	35.41
8	A	1690	1637	25.32
9	A	1509	1462	209.43
10	A	1504	1456	81.25
11	A	1359	1316	63.10
12	A	1321	1279	1.42
13	A	1269	1229	116.00
14	A	1253	1213	0.05
15	A	1201	1163	39.55
16	A	1094	1060	51.93
17	A	875	847	122.04
18	A	754	730	163.85
19	A	723	700	170.27
20	A	675	654	138.11
21	A	618	598	64.72
22	A	590	572	104.88
23	A	580	561	46.64
24	A	453	439	0.30
25	A	365	354	47.98
26	A	267	259	10.51
27	A	226	219	5.56
28	A	208	201	31.09
29	A	175	169	14.09
30	A	136	132	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	0.460	-0.000
S2	-1.029	1.922	0.000
N3	-0.592	-0.814	0.000
N4	-1.987	-1.111	-0.000
N5	1.318	0.532	-0.001
N6	2.114	-0.645	0.000
H7	2.648	-0.785	-0.860
H8	2.645	-0.786	0.862
H9	-2.434	-0.732	-0.843
H10	-2.434	-0.735	0.843
H11	0.050	-1.605	-0.001
H12	1.730	1.465	-0.000

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7458	1.3753	2.4753	1.3936	2.4518	3.1148	3.1130	2.7751	2.7762	2.0692	2.0652
S2	1.7458		2.7700	3.1804	2.7271	4.0582	4.6465	4.6447	3.1189	3.1207	3.6883	2.7963
N3	1.3753	2.7700		1.4257	2.3366	2.7122	3.3531	3.3507	2.0269	2.0269	1.0196	3.2540
N4	2.4753	3.1804	1.4257		3.6905	4.1276	4.7254	4.7229	1.0262	1.0262	2.0962	4.5225
N5	1.3936	2.7271	2.3366	3.6905		1.4216	2.0601	2.0602	4.0475	4.0486	2.4849	1.0204
N6	2.4518	4.0582	2.7122	4.1276	1.4216		1.0219	1.0219	4.6268	4.6268	2.2765	2.1455
H7	3.1148	4.6465	3.3531	4.7254	2.0601	1.0219		1.7218	5.0828	5.3603	2.8566	2.5785
H8	3.1130	4.6447	3.3507	4.7229	2.0602	1.0219	1.7218		5.3581	5.0796	2.8548	2.5789
H9	2.7751	3.1189	2.0269	1.0262	4.0475	4.6268	5.0828	5.3581		1.6855	2.7646	4.7831
H10	2.7762	3.1207	2.0269	1.0262	4.0486	4.6268	5.3603	5.0796	1.6855		2.7644	4.7842
H11	2.0692	3.6883	1.0196	2.0962	2.4849	2.2765	2.8566	2.8548	2.7646	2.7644		3.5001
H12	2.0652	2.7963	3.2540	4.5225	1.0204	2.1455	2.5785	2.5789	4.7831	4.7842	3.5001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	124.181	C1	N3	H11	118.778
C1	N5	N6	121.131	C1	N5	H12	116.787
S2	C1	N3	124.698	S2	C1	N5	120.198
N3	C1	N5	115.103	N3	N4	H9	110.457
N3	N4	H10	110.457	N4	N3	H11	117.041
N5	N6	H7	113.941	N5	N6	H8	113.946
N6	N5	H12	122.081	H7	N6	H8	114.799
H9	N4	H10	110.426

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

using model chemistry: B3LYP/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	-0.343
2	S	-0.279
3	N	-0.122
4	N	-0.401
5	N	-0.157
6	N	-0.503
7	H	0.282
8	H	0.282
9	H	0.276
10	H	0.276
11	H	0.354
12	H	0.337

	x	y	z	Total
	4.447	-2.661	0.004	5.182
CHELPG
AIM
ESP

	x	y	z
x	10.150	-2.063	-0.002
y	-2.063	10.076	0.001
z	-0.002	0.001	4.547

<r²>	159.887
(<r²>)^1/2	12.645

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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