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	hartrees
Energy at 0K	-658.605641
Energy at 298.15K	-658.615580
Nuclear repulsion energy	300.038973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3518	8.66
2	A	3617	3464	62.34
3	A	3613	3460	44.16
4	A	3602	3450	3.10
5	A	3547	3397	1.05
6	A	3494	3346	1.85
7	A	1757	1683	33.46
8	A	1731	1658	30.75
9	A	1570	1503	184.46
10	A	1551	1486	120.76
11	A	1407	1347	40.61
12	A	1357	1300	1.31
13	A	1311	1255	133.62
14	A	1289	1235	0.01
15	A	1239	1187	23.20
16	A	1134	1086	41.35
17	A	891	854	146.52
18	A	776	743	146.00
19	A	772	739	177.39
20	A	669	640	143.30
21	A	645	618	104.92
22	A	642	615	53.94
23	A	605	579	88.54
24	A	476	456	0.10
25	A	385	368	43.50
26	A	278	266	11.40
27	A	233	223	7.12
28	A	222	212	24.34
29	A	192	184	17.48
30	A	151	145	6.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.029	-0.185	-0.000
S2	-1.319	-1.259	0.000
N3	-0.073	1.161	-0.000
N4	-1.284	1.856	0.000
N5	1.306	-0.676	-0.000
N6	2.408	0.176	0.000
H7	2.950	0.166	0.855
H8	2.951	0.166	-0.854
H9	-1.825	1.642	0.835
H10	-1.825	1.644	-0.835
H11	0.780	1.705	-0.000
H12	1.406	-1.682	0.000

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7236	1.3498	2.4273	1.3683	2.4067	3.0641	3.0643	2.7335	2.7342	2.0343	2.0336
S2	1.7236		2.7220	3.1155	2.6896	3.9943	4.5815	4.5819	3.0610	3.0623	3.6325	2.7575
N3	1.3498	2.7220		1.3967	2.2968	2.6697	3.2956	3.2956	1.9994	1.9994	1.0119	3.2043
N4	2.4273	3.1155	1.3967		3.6223	4.0570	4.6388	4.6390	1.0171	1.0171	2.0694	4.4445
N5	1.3683	2.6896	2.2968	3.6223		1.3927	2.0352	2.0352	3.9840	3.9847	2.4387	1.0111
N6	2.4067	3.9943	2.6697	4.0570	1.3927		1.0118	1.0118	4.5569	4.5573	2.2344	2.1110
H7	3.0641	4.5815	3.2956	4.6388	2.0352	1.0118		1.7084	4.9979	5.2760	2.7950	2.5556
H8	3.0643	4.5819	3.2956	4.6390	2.0352	1.0118	1.7084		5.2759	4.9986	2.7950	2.5558
H9	2.7335	3.0610	1.9994	1.0171	3.9840	4.5569	4.9979	5.2759		1.6698	2.7357	4.7097
H10	2.7342	3.0623	1.9994	1.0171	3.9847	4.5573	5.2760	4.9986	1.6698		2.7355	4.7106
H11	2.0343	3.6325	1.0119	2.0694	2.4387	2.2344	2.7950	2.7950	2.7357	2.7355		3.4448
H12	2.0336	2.7575	3.2043	4.4445	1.0111	2.1110	2.5556	2.5558	4.7097	4.7106	3.4448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	124.190	C1	N3	H11	118.242
C1	N5	N6	121.304	C1	N5	H12	116.646
S2	C1	N3	124.214	S2	C1	N5	120.452
N3	C1	N5	115.335	N3	N4	H9	110.872
N3	N4	H10	110.870	N4	N3	H11	117.567
N5	N6	H7	114.721	N5	N6	H8	114.720
N6	N5	H12	122.049	H7	N6	H8	115.185
H9	N4	H10	110.336

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

using model chemistry: B3PW91/6-31G

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	0.237
2	S	-0.145
3	N	-0.547
4	N	-0.523
5	N	-0.540
6	N	-0.579
7	H	0.342
8	H	0.342
9	H	0.334
10	H	0.334
11	H	0.382
12	H	0.362

	x	y	z	Total
	5.237	1.368	0.001	5.412
CHELPG
AIM
ESP

<r²>	220.893
(<r²>)^1/2	14.862

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

using model chemistry: B3PW91/6-31G

States and conformations

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