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	hartrees
Energy at 0K	-658.839490
Energy at 298.15K	-658.849044
Nuclear repulsion energy	300.253471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3411	17.75
2	A	3560	3411	5.10
3	A	3541	3393	2.47
4	A	3504	3357	41.68
5	A	3467	3321	2.23
6	A	3442	3298	5.04
7	A	1729	1657	41.30
8	A	1715	1643	20.34
9	A	1574	1508	105.36
10	A	1525	1461	133.03
11	A	1387	1329	63.35
12	A	1345	1289	1.34
13	A	1319	1263	16.47
14	A	1286	1232	71.25
15	A	1189	1139	92.85
16	A	1097	1051	42.57
17	A	947	907	137.68
18	A	869	832	140.09
19	A	778	746	17.63
20	A	646	619	13.25
21	A	628	601	32.93
22	A	612	586	38.48
23	A	538	516	111.91
24	A	476	456	2.16
25	A	336	322	54.85
26	A	279	267	19.39
27	A	237	227	6.77
28	A	176	168	28.69
29	A	125	120	14.81
30	A	95	91	32.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	-0.211	-0.030
S2	-1.239	-1.350	0.029
N3	-0.143	1.139	-0.008
N4	-1.387	1.768	0.009
N5	1.296	-0.630	-0.140
N6	2.358	0.275	0.064
H7	2.797	0.117	0.973
H8	3.058	0.132	-0.661
H9	-1.430	2.409	0.798
H10	-1.520	2.292	-0.854
H11	0.723	1.669	-0.066
H12	1.427	-1.619	0.042

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6725	1.3555	2.4079	1.3820	2.4255	3.0039	3.1570	3.0895	3.0337	2.0201	2.0174
S2	1.6725		2.7196	3.1215	2.6414	3.9477	4.3967	4.5981	3.8409	3.7577	3.6019	2.6795
N3	1.3555	2.7196		1.3948	2.2838	2.6473	3.2628	3.4183	1.9798	1.9852	1.0173	3.1735
N4	2.4079	3.1215	1.3948		3.6020	4.0329	4.5999	4.7840	1.0170	1.0180	2.1145	4.4038
N5	1.3820	2.6414	2.2838	3.6020		1.4098	2.0114	1.9892	4.1884	4.1204	2.3701	1.0143
N6	2.4255	3.9477	2.6473	4.0329	1.4098		1.0208	1.0177	4.4094	4.4670	2.1526	2.1109
H7	3.0039	4.3967	3.2628	4.5999	2.0114	1.0208		1.6546	4.8107	5.1669	2.7898	2.3998
H8	3.1570	4.5981	3.4183	4.7840	1.9892	1.0177	1.6546		5.2394	5.0655	2.8576	2.4949
H9	3.0895	3.8409	1.9798	1.0170	4.1884	4.4094	4.8107	5.2394		1.6584	2.4351	4.9954
H10	3.0337	3.7577	1.9852	1.0180	4.1204	4.4670	5.1669	5.0655	1.6584		2.4581	4.9780
H11	2.0201	3.6019	1.0173	2.1145	2.3701	2.1526	2.7898	2.8576	2.4351	2.4581		3.3641
H12	2.0174	2.6795	3.1735	4.4038	1.0143	2.1109	2.3998	2.4949	4.9954	4.9780	3.3641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.208	C1	N3	H11	115.995
C1	N5	N6	120.627	C1	N5	H12	113.792
S2	C1	N3	127.514	S2	C1	N5	119.401
N3	C1	N5	113.073	N3	N4	H9	109.343
N3	N4	H10	109.740	N4	N3	H11	121.688
N5	N6	H7	110.669	N5	N6	H8	108.985
N6	N5	H12	120.218	H7	N6	H8	108.518
H9	N4	H10	109.157

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.398
2	S	-0.311
3	N	-0.486
4	N	-0.524
5	N	-0.471
6	N	-0.597
7	H	0.326
8	H	0.334
9	H	0.320
10	H	0.321
11	H	0.348
12	H	0.342

	x	y	z	Total
	5.649	3.962	0.297	6.906
CHELPG
AIM
ESP

	x	y	z
x	10.858	1.141	-0.030
y	1.141	9.760	-0.042
z	-0.030	-0.042	4.970

<r²>	220.578
(<r²>)^1/2	14.852

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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