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	hartrees
Energy at 0K	-653.189078
Energy at 298.15K	-653.198872
Nuclear repulsion energy	303.483331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3445	3383	4.98
2	A	3406	3345	23.70
3	A	3339	3279	3.38
4	A	3311	3252	0.38
5	A	3305	3246	102.47
6	A	3211	3154	6.42
7	A	1696	1665	27.48
8	A	1661	1631	21.75
9	A	1512	1485	134.76
10	A	1465	1439	194.61
11	A	1334	1310	5.55
12	A	1321	1297	39.60
13	A	1263	1240	82.23
14	A	1239	1217	0.06
15	A	1180	1158	6.22
16	A	1096	1077	13.02
17	A	888	872	134.62
18	A	829	814	147.91
19	A	759	745	163.87
20	A	672	660	90.94
21	A	650	638	11.93
22	A	604	593	97.35
23	A	580	570	112.90
24	A	484	475	2.06
25	A	371	365	52.19
26	A	285	280	16.37
27	A	240	236	6.25
28	A	226	222	18.97
29	A	161	158	43.37
30	A	113	111	14.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	-0.212	0.032
S2	-1.336	-1.191	0.003
N3	-0.024	1.130	0.049
N4	-1.226	1.853	-0.078
N5	1.281	-0.724	0.001
N6	2.358	0.170	-0.016
H7	2.924	0.159	0.844
H8	2.912	0.137	-0.883
H9	-1.679	1.907	0.855
H10	-1.847	1.278	-0.690
H11	0.902	1.591	-0.034
H12	1.379	-1.747	-0.029

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6662	1.3425	2.4100	1.3688	2.3773	3.0461	3.0610	2.8336	2.4897	2.0118	2.0566
S2	1.6662		2.6666	3.0470	2.6583	3.9367	4.5476	4.5384	3.2314	2.6150	3.5705	2.7720
N3	1.3425	2.6666		1.4087	2.2675	2.5682	3.2033	3.2359	1.9988	1.9737	1.0371	3.2016
N4	2.4100	3.0470	1.4087		3.5960	3.9593	4.5759	4.5509	1.0393	1.0448	2.1437	4.4439
N5	1.3688	2.6583	2.2675	3.5960		1.4001	2.0475	2.0457	4.0517	3.7780	2.3465	1.0279
N6	2.3773	3.9367	2.5682	3.9593	1.4001		1.0297	1.0296	4.4803	4.4006	2.0346	2.1525
H7	3.0461	4.5476	3.2033	4.5759	2.0475	1.0297		1.7271	4.9239	5.1354	2.6288	2.6047
H8	3.0610	4.5384	3.2359	4.5509	2.0457	1.0296	1.7271		5.2185	4.8979	2.6221	2.5748
H9	2.8336	3.2314	1.9988	1.0393	4.0517	4.4803	4.9239	5.2185		1.6772	2.7480	4.8467
H10	2.4897	2.6150	1.9737	1.0448	3.7780	4.4006	5.1354	4.8979	1.6772		2.8435	4.4721
H11	2.0118	3.5705	1.0371	2.1437	2.3465	2.0346	2.6288	2.6221	2.7480	2.8435		3.3721
H12	2.0566	2.7720	3.2016	4.4439	1.0279	2.1525	2.6047	2.5748	4.8467	4.4721	3.3721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.307	C1	N3	H11	114.833
C1	N5	N6	118.311	C1	N5	H12	117.504
S2	C1	N3	124.478	S2	C1	N5	121.993
N3	C1	N5	113.505	N3	N4	H9	108.532
N3	N4	H10	106.166	N4	N3	H11	121.712
N5	N6	H7	113.976	N5	N6	H8	113.831
N6	N5	H12	124.171	H7	N6	H8	114.004
H9	N4	H10	107.167

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

using model chemistry: LSDA/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
1	C	0.389
2	S	-0.234
3	N	-0.534
4	N	-0.503
5	N	-0.538
6	N	-0.536
7	H	0.325
8	H	0.325
9	H	0.309
10	H	0.315
11	H	0.342
12	H	0.340

	x	y	z	Total
	5.518	0.860	0.403	5.600
CHELPG
AIM
ESP

	x	y	z
x	10.684	0.866	-0.005
y	0.866	8.529	0.182
z	-0.005	0.182	4.154

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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