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	hartrees
Energy at 0K	-655.442622
Energy at 298.15K	-655.452206
Nuclear repulsion energy	297.469119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3431	1.59
2	A	3510	3387	27.48
3	A	3469	3347	0.60
4	A	3435	3315	0.56
5	A	3379	3260	45.86
6	A	3368	3249	0.19
7	A	1730	1669	30.53
8	A	1721	1660	12.04
9	A	1546	1491	120.66
10	A	1502	1450	108.78
11	A	1366	1318	68.72
12	A	1303	1257	0.93
13	A	1288	1243	1.23
14	A	1259	1215	94.58
15	A	1147	1107	75.23
16	A	1054	1017	48.82
17	A	822	793	93.67
18	A	787	760	134.22
19	A	741	715	76.72
20	A	656	633	0.03
21	A	615	593	26.05
22	A	568	548	104.18
23	A	473	456	11.89
24	A	396	382	144.78
25	A	366	353	75.76
26	A	283	274	10.70
27	A	227	220	18.50
28	A	208	201	45.08
29	A	182	176	9.05
30	A	135	130	13.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	-0.203	-0.001
S2	-1.348	-1.293	-0.000
N3	-0.047	1.148	-0.002
N4	-1.263	1.863	0.000
N5	1.256	-0.720	0.001
N6	2.391	0.164	0.000
H7	2.954	0.032	0.847
H8	2.951	0.035	-0.848
H9	-1.408	2.385	0.863
H10	-1.403	2.400	-0.854
H11	0.873	1.601	0.001
H12	1.349	-1.733	0.002

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7212	1.3507	2.4129	1.3738	2.4347	3.0976	3.0955	3.0627	3.0696	2.0111	2.0511
S2	1.7212		2.7656	3.1569	2.6671	4.0127	4.5807	4.5794	3.7783	3.7903	3.6482	2.7334
N3	1.3507	2.7656		1.4110	2.2775	2.6288	3.3120	3.3084	2.0327	2.0324	1.0260	3.2013
N4	2.4129	3.1569	1.4110		3.6084	4.0297	4.6745	4.6718	1.0185	1.0185	2.1526	4.4449
N5	1.3738	2.6671	2.2775	3.6084		1.4378	2.0404	2.0404	4.1816	4.1872	2.3522	1.0174
N6	2.4347	4.0127	2.6288	4.0297	1.4378		1.0251	1.0251	4.4844	4.4853	2.0899	2.1638
H7	3.0976	4.5807	3.3120	4.6745	2.0404	1.0251		1.6947	4.9561	5.2415	2.7394	2.5307
H8	3.0955	4.5794	3.3084	4.6718	2.0404	1.0251	1.6947		5.2400	4.9547	2.7370	2.5330
H9	3.0627	3.7783	2.0327	1.0185	4.1816	4.4844	4.9561	5.2400		1.7168	2.5620	5.0303
H10	3.0696	3.7903	2.0324	1.0185	4.1872	4.4853	5.2415	4.9547	1.7168		2.5589	5.0384
H11	2.0111	3.6482	1.0260	2.1526	2.3522	2.0899	2.7394	2.7370	2.5620	2.5589		3.3678
H12	2.0511	2.7334	3.2013	4.4449	1.0174	2.1638	2.5307	2.5330	5.0303	5.0384	3.3678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.773	C1	N3	H11	114.911
C1	N5	N6	119.961	C1	N5	H12	117.355
S2	C1	N3	127.987	S2	C1	N5	118.590
N3	C1	N5	113.423	N3	N4	H9	112.582
N3	N4	H10	112.561	N4	N3	H11	123.315
N5	N6	H7	110.769	N5	N6	H8	110.762
N6	N5	H12	122.684	H7	N6	H8	111.510
H9	N4	H10	114.873

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	0.290	-0.184
2	S	-0.067	-0.401
3	N	-0.566	0.374
4	N	-0.475	-0.974
5	N	-0.539	0.051
6	N	-0.515	-0.767
7	H	0.306	0.370
8	H	0.306	0.370
9	H	0.299	0.419
10	H	0.299	0.418
11	H	0.326	0.103
12	H	0.336	0.221

	x	y	z	Total
	6.570	3.866	0.020	7.623
CHELPG
AIM
ESP	6.643	3.928	0.019	7.718

	x	y	z
x	10.189	1.197	-0.003
y	1.197	8.484	-0.004
z	-0.003	-0.004	3.939

<r²>	223.684
(<r²>)^1/2	14.956

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

using model chemistry: B3LYP/3-21G

States and conformations

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