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	hartrees
Energy at 0K	-656.676355
Energy at 298.15K	-656.686316
Nuclear repulsion energy	303.429370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3521	53.76
2	A	3861	3492	68.76
3	A	3860	3491	3.24
4	A	3831	3465	5.70
5	A	3768	3408	0.88
6	A	3751	3392	2.12
7	A	1895	1714	70.61
8	A	1887	1706	39.72
9	A	1751	1584	146.94
10	A	1700	1537	122.83
11	A	1512	1367	130.59
12	A	1470	1330	1.31
13	A	1454	1315	1.43
14	A	1407	1273	152.86
15	A	1292	1169	102.85
16	A	1197	1083	69.14
17	A	1079	976	189.10
18	A	976	883	227.16
19	A	826	747	29.24
20	A	726	656	31.59
21	A	681	616	46.24
22	A	638	577	1.10
23	A	561	508	100.44
24	A	510	461	1.74
25	A	355	321	94.71
26	A	314	284	6.76
27	A	264	239	7.12
28	A	209	189	55.99
29	A	162	147	11.34
30	A	54	49	14.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	-0.195	-0.002
S2	-1.227	-1.342	0.001
N3	-0.148	1.131	-0.001
N4	-1.386	1.741	0.001
N5	1.283	-0.612	-0.007
N6	2.352	0.269	0.004
H7	2.906	0.131	0.822
H8	2.918	0.134	-0.806
H9	-1.495	2.296	0.820
H10	-1.496	2.298	-0.818
H11	0.680	1.679	-0.002
H12	1.431	-1.592	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6784	1.3343	2.3795	1.3509	2.3994	3.0401	3.0471	3.0185	3.0188	1.9941	2.0010
S2	1.6784		2.6983	3.0868	2.6147	3.9253	4.4642	4.4745	3.7389	3.7406	3.5727	2.6699
N3	1.3343	2.6983		1.3794	2.2552	2.6449	3.3176	3.3237	1.9608	1.9608	0.9932	3.1478
N4	2.3795	3.0868	1.3794		3.5574	4.0172	4.6566	4.6645	0.9960	0.9959	2.0669	4.3634
N5	1.3509	2.6147	2.2552	3.5574		1.3849	1.9681	1.9671	4.1056	4.1045	2.3682	0.9915
N6	2.3994	3.9253	2.6449	4.0172	1.3849		0.9978	0.9977	4.4244	4.4274	2.1870	2.0764
H7	3.0401	4.4642	3.3176	4.6566	1.9681	0.9978		1.6287	4.9044	5.1733	2.8334	2.4120
H8	3.0471	4.4745	3.3237	4.6645	1.9671	0.9977	1.6287		5.1764	4.9165	2.8357	2.4182
H9	3.0185	3.7389	1.9608	0.9960	4.1056	4.4244	4.9044	5.1764		1.6373	2.4058	4.9342
H10	3.0188	3.7406	1.9608	0.9959	4.1045	4.4274	5.1733	4.9165	1.6373		2.4053	4.9367
H11	1.9941	3.5727	0.9932	2.0669	2.3682	2.1870	2.8334	2.8357	2.4058	2.4053		3.3556
H12	2.0010	2.6699	3.1478	4.3634	0.9915	2.0764	2.4120	2.4182	4.9342	4.9367	3.3556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.526	C1	N3	H11	117.161
C1	N5	N6	122.573	C1	N5	H12	116.513
S2	C1	N3	126.804	S2	C1	N5	118.946
N3	C1	N5	114.250	N3	N4	H9	110.234
N3	N4	H10	110.233	N4	N3	H11	120.313
N5	N6	H7	110.326	N5	N6	H8	110.251
N6	N5	H12	120.899	H7	N6	H8	109.420
H9	N4	H10	110.570

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	0.494	0.066	-0.174
2	S	-0.345	-0.488	-0.429
3	N	-0.569	0.335	0.427
4	N	-0.618	-0.906	-0.908
5	N	-0.530	-0.008	0.103
6	N	-0.700	-0.752	-0.769
7	H	0.370	0.358	0.360
8	H	0.370	0.355	0.357
9	H	0.359	0.379	0.381
10	H	0.359	0.378	0.381
11	H	0.397	0.085	0.080
12	H	0.414	0.198	0.191

	x	y	z	Total
	6.292	4.399	0.026	7.678
CHELPG
AIM
ESP	6.342	4.407	0.021	7.723

	x	y	z
x	9.868	1.213	-0.004
y	1.213	8.997	-0.003
z	-0.004	-0.003	4.788

<r²>	218.071
(<r²>)^1/2	14.767

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

using model chemistry: HF/6-311G*

States and conformations

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