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	hartrees
Energy at 0K	-658.839977
Energy at 298.15K	-658.849507
Nuclear repulsion energy	302.170830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3462	5.26
2	A	3595	3457	33.36
3	A	3570	3433	6.70
4	A	3538	3402	49.35
5	A	3509	3374	0.09
6	A	3483	3349	1.64
7	A	1699	1633	54.20
8	A	1684	1619	26.78
9	A	1556	1496	96.84
10	A	1509	1451	141.62
11	A	1375	1322	53.71
12	A	1328	1277	0.53
13	A	1304	1254	12.84
14	A	1285	1235	60.84
15	A	1192	1146	90.35
16	A	1104	1062	47.64
17	A	910	875	125.44
18	A	824	792	144.74
19	A	778	748	7.76
20	A	650	625	1.75
21	A	622	598	38.87
22	A	610	586	15.38
23	A	518	498	66.01
24	A	478	460	1.64
25	A	324	311	51.07
26	A	279	268	11.87
27	A	233	224	6.82
28	A	182	175	26.13
29	A	116	111	18.45
30	A	84	81	16.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.208	-0.021
S2	-1.221	-1.347	0.019
N3	-0.155	1.132	-0.011
N4	-1.396	1.742	0.007
N5	1.293	-0.615	-0.088
N6	2.352	0.284	0.042
H7	2.839	0.149	0.921
H8	3.005	0.165	-0.722
H9	-1.486	2.335	0.821
H10	-1.537	2.286	-0.834
H11	0.700	1.673	-0.037
H12	1.429	-1.608	0.032

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6619	1.3485	2.3924	1.3684	2.4147	3.0235	3.1192	3.0582	3.0349	2.0113	2.0090
S2	1.6619		2.6994	3.0944	2.6211	3.9278	4.4205	4.5493	3.7776	3.7450	3.5798	2.6634
N3	1.3485	2.6994		1.3833	2.2709	2.6464	3.2860	3.3800	1.9779	1.9798	1.0117	3.1652
N4	2.3924	3.0944	1.3833		3.5778	4.0215	4.6162	4.7318	1.0110	1.0114	2.0980	4.3824
N5	1.3684	2.6211	2.2709	3.5778		1.3950	1.9979	1.9851	4.1540	4.1216	2.3642	1.0086
N6	2.4147	3.9278	2.6464	4.0215	1.3950		1.0140	1.0122	4.4206	4.4608	2.1589	2.1047
H7	3.0235	4.4205	3.2860	4.6162	1.9979	1.0140		1.6511	4.8471	5.1767	2.7950	2.4219
H8	3.1192	4.5493	3.3800	4.7318	1.9851	1.0122	1.6511		5.2213	5.0145	2.8381	2.4884
H9	3.0582	3.7776	1.9779	1.0110	4.1540	4.4206	4.8471	5.2213		1.6570	2.4404	4.9665
H10	3.0349	3.7450	1.9798	1.0114	4.1216	4.4608	5.1767	5.0145	1.6570		2.4534	4.9709
H11	2.0113	3.5798	1.0117	2.0980	2.3642	2.1589	2.7950	2.8381	2.4404	2.4534		3.3611
H12	2.0090	2.6634	3.1652	4.3824	1.0086	2.1047	2.4219	2.4884	4.9665	4.9709	3.3611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.264	C1	N3	H11	116.176
C1	N5	N6	121.809	C1	N5	H12	114.538
S2	C1	N3	127.141	S2	C1	N5	119.445
N3	C1	N5	113.409	N3	N4	H9	110.430
N3	N4	H10	110.572	N4	N3	H11	121.550
N5	N6	H7	111.079	N5	N6	H8	110.091
N6	N5	H12	121.409	H7	N6	H8	109.145
H9	N4	H10	110.030

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

using model chemistry: B3PW91/cc-pVTZ

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	0.181
2	S	-0.400
3	N	-0.105
4	N	-0.207
5	N	-0.113
6	N	-0.276
7	H	0.159
8	H	0.165
9	H	0.149
10	H	0.149
11	H	0.145
12	H	0.154

	x	y	z	Total
	5.313	3.882	0.207	6.584
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	218.634
(<r²>)^1/2	14.786

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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