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	hartrees
Energy at 0K	-658.731134
Energy at 298.15K	-658.740687
Nuclear repulsion energy	302.088400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3467	31.83
2	A	3602	3463	4.40
3	A	3577	3439	6.13
4	A	3545	3409	48.61
5	A	3510	3374	0.44
6	A	3485	3351	2.32
7	A	1704	1639	52.09
8	A	1687	1622	24.14
9	A	1564	1503	104.69
10	A	1513	1454	157.00
11	A	1386	1332	41.70
12	A	1336	1284	0.63
13	A	1312	1261	18.98
14	A	1296	1246	47.39
15	A	1200	1154	88.85
16	A	1118	1075	42.69
17	A	928	892	127.86
18	A	853	821	135.14
19	A	784	753	11.80
20	A	656	630	3.29
21	A	626	602	35.40
22	A	615	591	17.29
23	A	527	507	74.07
24	A	480	461	1.77
25	A	325	313	50.84
26	A	279	268	14.73
27	A	235	226	6.80
28	A	180	173	25.40
29	A	110	106	17.90
30	A	94	90	19.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.209	-0.023
S2	-1.223	-1.347	0.021
N3	-0.153	1.133	-0.008
N4	-1.395	1.744	0.006
N5	1.293	-0.617	-0.102
N6	2.349	0.284	0.046
H7	2.822	0.145	0.935
H8	3.019	0.151	-0.703
H9	-1.468	2.356	0.811
H10	-1.526	2.287	-0.840
H11	0.706	1.669	-0.045
H12	1.428	-1.609	0.036

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6608	1.3495	2.3928	1.3708	2.4137	3.0133	3.1282	3.0650	3.0314	2.0116	2.0099
S2	1.6608		2.7003	3.0954	2.6225	3.9261	4.4065	4.5563	3.7937	3.7467	3.5803	2.6640
N3	1.3495	2.7003		1.3840	2.2723	2.6423	3.2734	3.3925	1.9740	1.9773	1.0135	3.1654
N4	2.3928	3.0954	1.3840		3.5795	4.0181	4.6042	4.7457	1.0135	1.0140	2.1027	4.3832
N5	1.3708	2.6225	2.2723	3.5795		1.3957	1.9980	1.9824	4.1592	4.1146	2.3613	1.0103
N6	2.4137	3.9261	2.6423	4.0181	1.3957		1.0165	1.0144	4.4097	4.4509	2.1505	2.1050
H7	3.0133	4.4065	3.2734	4.6042	1.9980	1.0165		1.6501	4.8279	5.1617	2.7857	2.4137
H8	3.1282	4.5563	3.3925	4.7457	1.9824	1.0144	1.6501		5.2240	5.0239	2.8439	2.4849
H9	3.0650	3.7937	1.9740	1.0135	4.1592	4.4097	4.8279	5.2240		1.6531	2.4355	4.9710
H10	3.0314	3.7467	1.9773	1.0140	4.1146	4.4509	5.1617	5.0239	1.6531		2.4487	4.9675
H11	2.0116	3.5803	1.0135	2.1027	2.3613	2.1505	2.7857	2.8439	2.4355	2.4487		3.3577
H12	2.0099	2.6640	3.1654	4.3832	1.0103	2.1050	2.4137	2.4849	4.9710	4.9675	3.3577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.179	C1	N3	H11	115.976
C1	N5	N6	121.487	C1	N5	H12	114.300
S2	C1	N3	127.232	S2	C1	N5	119.468
N3	C1	N5	113.294	N3	N4	H9	109.886
N3	N4	H10	110.131	N4	N3	H11	121.803
N5	N6	H7	110.867	N5	N6	H8	109.669
N6	N5	H12	121.232	H7	N6	H8	108.691
H9	N4	H10	109.243

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.488
2	S	-0.502
3	N	-0.356
4	N	-0.441
5	N	-0.347
6	N	-0.497
7	H	0.276
8	H	0.280
9	H	0.270
10	H	0.270
11	H	0.274
12	H	0.285

	x	y	z	Total
	5.478	3.993	0.219	6.783
CHELPG
AIM
ESP

	x	y	z
x	11.316	0.930	-0.012
y	0.930	10.290	-0.030
z	-0.012	-0.030	5.761

<r²>	218.263
(<r²>)^1/2	14.774

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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