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	hartrees
Energy at 0K	-658.804040
Energy at 298.15K	-658.813728
Nuclear repulsion energy	297.646896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3509	8.33
2	A	3616	3476	72.79
3	A	3595	3456	29.96
4	A	3587	3449	3.03
5	A	3519	3383	0.34
6	A	3475	3341	0.84
7	A	1727	1660	34.75
8	A	1704	1638	31.40
9	A	1523	1464	191.37
10	A	1518	1459	101.02
11	A	1375	1322	50.63
12	A	1330	1278	0.58
13	A	1283	1233	116.61
14	A	1263	1214	0.05
15	A	1212	1165	28.84
16	A	1105	1062	49.13
17	A	886	852	122.34
18	A	762	733	147.13
19	A	718	691	136.90
20	A	676	650	138.88
21	A	627	602	69.05
22	A	592	569	53.52
23	A	587	564	95.86
24	A	463	445	0.25
25	A	362	348	49.44
26	A	272	261	11.09
27	A	227	218	6.97
28	A	201	193	20.93
29	A	167	161	22.80
30	A	134	129	6.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	-0.192	-0.000
S2	1.310	-1.281	0.000
N3	0.089	1.170	0.000
N4	1.321	1.863	-0.000
N5	-1.322	-0.671	-0.000
N6	-2.429	0.203	0.000
H7	-2.976	0.182	-0.857
H8	-2.976	0.182	0.858
H9	1.860	1.637	-0.839
H10	1.860	1.638	0.838
H11	-0.757	1.731	-0.000
H12	-1.436	-1.680	0.001

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7210	1.3662	2.4557	1.3847	2.4383	3.0980	3.0978	2.7556	2.7565	2.0586	2.0521
S2	1.7210		2.7381	3.1445	2.7019	4.0225	4.6094	4.6091	3.0855	3.0865	3.6530	2.7749
N3	1.3662	2.7381		1.4141	2.3188	2.6967	3.3323	3.3320	2.0150	2.0151	1.0149	3.2318
N4	2.4557	3.1445	1.4141		3.6616	4.1010	4.6932	4.6932	1.0222	1.0222	2.0816	4.4896
N5	1.3847	2.7019	2.3188	3.6616		1.4100	2.0488	2.0489	4.0192	4.0202	2.4676	1.0156
N6	2.4383	4.0225	2.6967	4.1010	1.4100		1.0174	1.0174	4.5995	4.6000	2.2655	2.1285
H7	3.0980	4.6094	3.3323	4.6932	2.0488	1.0174		1.7149	5.0504	5.3280	2.8393	2.5641
H8	3.0978	4.6091	3.3320	4.6932	2.0489	1.0174	1.7149		5.3274	5.0508	2.8394	2.5634
H9	2.7556	3.0855	2.0150	1.0222	4.0192	4.5995	5.0504	5.3274		1.6767	2.7494	4.7508
H10	2.7565	3.0865	2.0151	1.0222	4.0202	4.6000	5.3280	5.0508	1.6767		2.7496	4.7515
H11	2.0586	3.6530	1.0149	2.0816	2.4676	2.2655	2.8393	2.8394	2.7494	2.7496		3.4782
H12	2.0521	2.7749	3.2318	4.4896	1.0156	2.1285	2.5641	2.5634	4.7508	4.7515	3.4782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	124.064	C1	N3	H11	118.928
C1	N5	N6	121.494	C1	N5	H12	116.668
S2	C1	N3	124.575	S2	C1	N5	120.526
N3	C1	N5	114.899	N3	N4	H9	110.564
N3	N4	H10	110.570	N4	N3	H11	117.008
N5	N6	H7	114.160	N5	N6	H8	114.171
N6	N5	H12	121.837	H7	N6	H8	114.877
H9	N4	H10	110.194

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

using model chemistry: B3LYP/SDD

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	-0.166
2	S	-0.079
3	N	-0.281
4	N	-0.496
5	N	-0.295
6	N	-0.578
7	H	0.307
8	H	0.307
9	H	0.299
10	H	0.299
11	H	0.357
12	H	0.326

	x	y	z	Total
	-4.852	1.073	0.002	4.969
CHELPG
AIM
ESP

	x	y	z
x	10.872	-1.305	0.001
y	-1.305	8.569	-0.000
z	0.001	-0.000	4.586

<r²>	224.270
(<r²>)^1/2	14.976

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

using model chemistry: B3LYP/SDD

States and conformations

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