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	hartrees
Energy at 0K	-658.882708
Energy at 298.15K
HF Energy	-658.882708
Nuclear repulsion energy	302.266064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3640	3480	40.92
2	A	3640	3480	6.96
3	A	3610	3451	7.86
4	A	3591	3433	58.17
5	A	3544	3388	0.04
6	A	3524	3369	1.25
7	A	1705	1630	70.01
8	A	1691	1617	34.66
9	A	1584	1515	100.54
10	A	1530	1463	139.83
11	A	1402	1341	66.21
12	A	1334	1275	0.68
13	A	1311	1254	1.25
14	A	1303	1246	81.92
15	A	1208	1155	105.39
16	A	1122	1073	55.82
17	A	917	877	129.75
18	A	823	787	160.34
19	A	781	746	8.78
20	A	659	630	3.08
21	A	625	598	48.47
22	A	608	581	5.71
23	A	497	475	50.25
24	A	484	463	1.10
25	A	303	289	56.41
26	A	292	279	9.33
27	A	243	233	5.76
28	A	156	149	20.73
29	A	96	92	32.08
30	A	69i	66i	14.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.204	-0.002
S2	-1.221	-1.349	0.002
N3	-0.157	1.131	0.000
N4	-1.404	1.739	0.001
N5	1.292	-0.612	-0.009
N6	2.360	0.285	0.004
H7	2.921	0.168	0.837
H8	2.939	0.168	-0.816
H9	-1.525	2.306	0.827
H10	-1.534	2.291	-0.834
H11	0.687	1.684	-0.006
H12	1.440	-1.607	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6702	1.3441	2.3942	1.3597	2.4148	3.0661	3.0769	3.0493	3.0426	2.0111	2.0136
S2	1.6702		2.6988	3.0932	2.6188	3.9360	4.4889	4.5027	3.7593	3.7481	3.5833	2.6729
N3	1.3441	2.6988		1.3870	2.2671	2.6551	3.3318	3.3436	1.9835	1.9841	1.0089	3.1699
N4	2.3942	3.0932	1.3870		3.5771	4.0345	4.6764	4.6900	1.0092	1.0093	2.0913	4.3909
N5	1.3597	2.6188	2.2671	3.5771		1.3949	1.9941	1.9929	4.1413	4.1349	2.3750	1.0059
N6	2.4148	3.9360	2.6551	4.0345	1.3949		1.0111	1.0110	4.4554	4.4594	2.1808	2.1045
H7	3.0661	4.4889	3.3318	4.6764	1.9941	1.0111		1.6534	4.9331	5.2100	2.8285	2.4576
H8	3.0769	4.5027	3.3436	4.6900	1.9929	1.0110	1.6534		5.2151	4.9514	2.8336	2.4637
H9	3.0493	3.7593	1.9835	1.0092	4.1413	4.4554	4.9331	5.2151		1.6605	2.4435	4.9779
H10	3.0426	3.7481	1.9841	1.0093	4.1349	4.4594	5.2100	4.9514	1.6605		2.4465	4.9739
H11	2.0111	3.5833	1.0089	2.0913	2.3750	2.1808	2.8285	2.8336	2.4435	2.4465		3.3765
H12	2.0136	2.6729	3.1699	4.3909	1.0059	2.1045	2.4576	2.4637	4.9779	4.9739	3.3765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.481	C1	N3	H11	116.739
C1	N5	N6	122.473	C1	N5	H12	115.883
S2	C1	N3	126.769	S2	C1	N5	119.264
N3	C1	N5	113.967	N3	N4	H9	110.760
N3	N4	H10	110.808	N4	N3	H11	120.778
N5	N6	H7	110.939	N5	N6	H8	110.854
N6	N5	H12	121.621	H7	N6	H8	109.698
H9	N4	H10	110.702

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.127
2	S	-0.392
3	N	-0.095
4	N	-0.208
5	N	-0.093
6	N	-0.278
7	H	0.164
8	H	0.164
9	H	0.150
10	H	0.150
11	H	0.155
12	H	0.157

	x	y	z	Total
	5.520	3.954	0.015	6.790
CHELPG
AIM
ESP

	x	y	z
x	11.741	0.997	-0.001
y	0.997	10.787	-0.005
z	-0.001	-0.005	6.121

<r²>	218.679
(<r²>)^1/2	14.788

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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