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	hartrees
Energy at 0K	-658.970951
Energy at 298.15K
HF Energy	-658.970951
Nuclear repulsion energy	300.541341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3589	3465	4.92
2	A	3586	3462	37.73
3	A	3549	3426	5.49
4	A	3522	3400	52.82
5	A	3495	3374	0.26
6	A	3468	3348	2.00
7	A	1703	1644	50.91
8	A	1690	1631	28.85
9	A	1549	1496	101.25
10	A	1506	1454	111.64
11	A	1364	1317	75.55
12	A	1322	1276	0.29
13	A	1296	1251	0.68
14	A	1269	1225	91.59
15	A	1176	1135	99.33
16	A	1080	1042	58.50
17	A	898	867	135.98
18	A	800	772	164.19
19	A	766	739	8.91
20	A	642	620	16.13
21	A	628	606	41.02
22	A	598	577	8.91
23	A	490	473	45.83
24	A	474	458	1.02
25	A	318	307	68.08
26	A	286	276	6.79
27	A	236	228	7.37
28	A	180	174	38.50
29	A	120	116	18.75
30	A	64i	62i	15.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.209	-0.003
S2	-1.240	-1.347	0.003
N3	-0.146	1.139	-0.003
N4	-1.393	1.759	0.001
N5	1.295	-0.626	-0.012
N6	2.372	0.273	0.006
H7	2.931	0.148	0.844
H8	2.955	0.150	-0.815
H9	-1.511	2.318	0.836
H10	-1.515	2.321	-0.832
H11	0.710	1.680	-0.005
H12	1.437	-1.626	0.004

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6750	1.3544	2.4045	1.3713	2.4314	3.0822	3.0955	3.0564	3.0573	2.0222	2.0260
S2	1.6750		2.7160	3.1097	2.6354	3.9588	4.5098	4.5280	3.7688	3.7717	3.6011	2.6914
N3	1.3544	2.7160		1.3926	2.2788	2.6625	3.3414	3.3542	1.9896	1.9895	1.0131	3.1858
N4	2.4045	3.1097	1.3926		3.5937	4.0473	4.6903	4.7069	1.0120	1.0120	2.1047	4.4119
N5	1.3713	2.6354	2.2788	3.5937		1.4036	2.0020	2.0002	4.1552	4.1538	2.3797	1.0096
N6	2.4314	3.9588	2.6625	4.0473	1.4036		1.0145	1.0142	4.4664	4.4723	2.1772	2.1171
H7	3.0822	4.5098	3.3414	4.6903	2.0020	1.0145		1.6585	4.9438	5.2242	2.8282	2.4664
H8	3.0955	4.5280	3.3542	4.7069	2.0002	1.0142	1.6585		5.2316	4.9689	2.8345	2.4754
H9	3.0564	3.7688	1.9896	1.0120	4.1552	4.4664	4.9438	5.2316		1.6675	2.4595	4.9940
H10	3.0573	3.7717	1.9895	1.0120	4.1538	4.4723	5.2242	4.9689	1.6675		2.4587	4.9990
H11	2.0222	3.6011	1.0131	2.1047	2.3797	2.1772	2.8282	2.8345	2.4595	2.4587		3.3851
H12	2.0260	2.6914	3.1858	4.4119	1.0096	2.1171	2.4664	2.4754	4.9940	4.9990	3.3851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.154	C1	N3	H11	116.589
C1	N5	N6	122.376	C1	N5	H12	115.800
S2	C1	N3	127.091	S2	C1	N5	119.464
N3	C1	N5	113.445	N3	N4	H9	110.677
N3	N4	H10	110.670	N4	N3	H11	121.257
N5	N6	H7	110.747	N5	N6	H8	110.610
N6	N5	H12	121.781	H7	N6	H8	109.665
H9	N4	H10	110.954

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

using model chemistry: B3LYP/TZVP

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	0.079
2	S	-0.290
3	N	-0.214
4	N	-0.333
5	N	-0.228
6	N	-0.411
7	H	0.231
8	H	0.232
9	H	0.220
10	H	0.220
11	H	0.248
12	H	0.246

	x	y	z	Total
	5.456	3.777	0.042	6.636
CHELPG
AIM
ESP

	x	y	z
x	12.004	1.188	-0.002
y	1.188	10.857	-0.007
z	-0.002	-0.007	6.148

<r²>	221.301
(<r²>)^1/2	14.876

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

using model chemistry: B3LYP/TZVP

States and conformations

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