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	hartrees
Energy at 0K	-658.714468
Energy at 298.15K	-658.724751
Nuclear repulsion energy	301.549925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3472	2.65
2	A	3619	3468	32.84
3	A	3585	3436	3.69
4	A	3532	3385	46.02
5	A	3520	3373	0.89
6	A	3493	3348	2.86
7	A	1709	1638	59.36
8	A	1695	1624	26.60
9	A	1576	1510	115.79
10	A	1524	1461	162.20
11	A	1391	1333	52.03
12	A	1328	1273	0.54
13	A	1305	1251	1.34
14	A	1300	1246	62.24
15	A	1206	1156	95.23
16	A	1121	1074	50.10
17	A	917	878	135.14
18	A	814	780	155.02
19	A	780	748	11.93
20	A	653	626	27.55
21	A	634	608	36.57
22	A	609	584	9.94
23	A	495	474	61.24
24	A	482	462	1.16
25	A	323	309	79.63
26	A	289	277	8.71
27	A	236	227	7.69
28	A	185	178	42.92
29	A	110	106	25.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	-0.210	-0.002
S2	-1.247	-1.336	0.002
N3	-0.136	1.137	0.001
N4	-1.368	1.766	0.000
N5	1.287	-0.635	-0.010
N6	2.356	0.259	0.004
H7	2.922	0.127	0.838
H8	2.939	0.129	-0.818
H9	-1.470	2.345	0.826
H10	-1.477	2.330	-0.835
H11	0.738	1.657	-0.005
H12	1.418	-1.638	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6677	1.3532	2.3943	1.3704	2.4183	3.0745	3.0847	3.0540	3.0467	2.0136	2.0230
S2	1.6677		2.7115	3.1041	2.6288	3.9403	4.4968	4.5100	3.7783	3.7672	3.5909	2.6814
N3	1.3532	2.7115		1.3832	2.2728	2.6421	3.3275	3.3381	1.9795	1.9800	1.0162	3.1803
N4	2.3943	3.1041	1.3832		3.5794	4.0173	4.6683	4.6798	1.0140	1.0141	2.1087	4.3981
N5	1.3704	2.6288	2.2728	3.5794		1.3940	1.9934	1.9918	4.1444	4.1366	2.3565	1.0112
N6	2.4183	3.9403	2.6421	4.0173	1.3940		1.0165	1.0162	4.4343	4.4368	2.1381	2.1164
H7	3.0745	4.4968	3.3275	4.6683	1.9934	1.0165		1.6560	4.9201	5.1966	2.7964	2.4650
H8	3.0847	4.5100	3.3381	4.6798	1.9918	1.0162	1.6560		5.2012	4.9342	2.8003	2.4718
H9	3.0540	3.7783	1.9795	1.0140	4.1444	4.4343	4.9201	5.2012		1.6620	2.4571	4.9874
H10	3.0467	3.7672	1.9800	1.0141	4.1366	4.4368	5.1966	4.9342	1.6620		2.4595	4.9822
H11	2.0136	3.5909	1.0162	2.1087	2.3565	2.1381	2.7964	2.8003	2.4571	2.4595		3.3637
H12	2.0230	2.6814	3.1803	4.3981	1.0112	2.1164	2.4650	2.4718	4.9874	4.9822	3.3637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.083	C1	N3	H11	115.652
C1	N5	N6	122.039	C1	N5	H12	115.471
S2	C1	N3	127.375	S2	C1	N5	119.506
N3	C1	N5	113.119	N3	N4	H9	110.380
N3	N4	H10	110.422	N4	N3	H11	122.263
N5	N6	H7	110.603	N5	N6	H8	110.485
N6	N5	H12	122.465	H7	N6	H8	109.115
H9	N4	H10	110.069

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	0.393
2	S	-0.302
3	N	-0.449
4	N	-0.439
5	N	-0.437
6	N	-0.504
7	H	0.291
8	H	0.292
9	H	0.280
10	H	0.280
11	H	0.296
12	H	0.299

	x	y	z	Total
	5.844	3.941	0.011	7.049
CHELPG
AIM
ESP

<r²>	218.988
(<r²>)^1/2	14.798

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)