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	hartrees
Energy at 0K	-658.997015
Energy at 298.15K
HF Energy	-658.997015
Nuclear repulsion energy	300.952126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3587	3471	40.61
2	A	3578	3461	6.98
3	A	3544	3428	7.27
4	A	3535	3420	52.34
5	A	3490	3377	0.24
6	A	3467	3354	1.36
7	A	1696	1641	44.62
8	A	1685	1631	24.63
9	A	1543	1493	96.36
10	A	1502	1454	116.69
11	A	1361	1317	70.21
12	A	1322	1279	0.54
13	A	1299	1257	1.09
14	A	1269	1228	96.08
15	A	1171	1133	101.76
16	A	1079	1043	59.25
17	A	900	871	120.08
18	A	815	789	143.72
19	A	767	742	8.68
20	A	644	623	0.06
21	A	601	582	47.49
22	A	599	579	5.13
23	A	484	469	42.95
24	A	473	458	0.63
25	A	307	297	51.70
26	A	285	276	6.46
27	A	235	228	7.31
28	A	164	159	23.24
29	A	103	99	24.64
30	A	73i	71i	11.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	-0.203	-0.002
S2	-1.206	-1.368	0.002
N3	-0.178	1.136	0.000
N4	-1.440	1.727	0.001
N5	1.306	-0.598	-0.009
N6	2.376	0.309	0.004
H7	2.942	0.202	0.838
H8	2.959	0.203	-0.818
H9	-1.578	2.293	0.827
H10	-1.587	2.278	-0.835
H11	0.656	1.706	-0.006
H12	1.462	-1.593	0.002

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6763	1.3498	2.4070	1.3658	2.4318	3.0874	3.0976	3.0663	3.0596	2.0184	2.0187
S2	1.6763		2.7067	3.1044	2.6274	3.9552	4.5133	4.5264	3.7716	3.7603	3.5940	2.6774
N3	1.3498	2.7067		1.3937	2.2820	2.6845	3.3628	3.3737	1.9961	1.9968	1.0102	3.1837
N4	2.4070	3.1044	1.3937		3.5981	4.0711	4.7149	4.7272	1.0113	1.0114	2.0959	4.4098
N5	1.3658	2.6274	2.2820	3.5981		1.4027	2.0083	2.0070	4.1685	4.1619	2.3937	1.0075
N6	2.4318	3.9552	2.6845	4.0711	1.4027		1.0133	1.0131	4.5002	4.5040	2.2160	2.1103
H7	3.0874	4.5133	3.3628	4.7149	2.0083	1.0133		1.6553	4.9808	5.2555	2.8636	2.4719
H8	3.0976	4.5264	3.3737	4.7272	2.0070	1.0131	1.6553		5.2598	4.9975	2.8678	2.4778
H9	3.0663	3.7716	1.9961	1.0113	4.1685	4.5002	4.9808	5.2598		1.6622	2.4557	5.0027
H10	3.0596	3.7603	1.9968	1.0114	4.1619	4.5040	5.2555	4.9975	1.6622		2.4587	4.9982
H11	2.0184	3.5940	1.0102	2.0959	2.3937	2.2160	2.8636	2.8678	2.4557	2.4587		3.3961
H12	2.0187	2.6774	3.1837	4.4098	1.0075	2.1103	2.4719	2.4778	5.0027	4.9982	3.3961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.638	C1	N3	H11	116.843
C1	N5	N6	122.891	C1	N5	H12	115.726
S2	C1	N3	126.540	S2	C1	N5	119.116
N3	C1	N5	114.344	N3	N4	H9	111.201
N3	N4	H10	111.256	N4	N3	H11	120.518
N5	N6	H7	111.437	N5	N6	H8	111.337
N6	N5	H12	121.360	H7	N6	H8	109.538
H9	N4	H10	110.534

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

using model chemistry: B3LYPultrafine/aug-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	0.147
2	S	-0.343
3	N	0.424
4	N	-0.563
5	N	0.206
6	N	-0.295
7	H	0.091
8	H	0.090
9	H	0.104
10	H	0.104
11	H	0.051
12	H	-0.014

	x	y	z	Total
	5.224	3.854	0.014	6.492
CHELPG
AIM
ESP

	x	y	z
x	13.833	0.811	0.000
y	0.811	13.062	-0.004
z	0.000	-0.004	8.172

<r²>	221.272
(<r²>)^1/2	14.875

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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