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	hartrees
Energy at 0K	-658.864739
Energy at 298.15K
HF Energy	-658.864739
Nuclear repulsion energy	301.927554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3494	7.83
2	A	3643	3479	43.94
3	A	3621	3458	8.74
4	A	3581	3420	66.55
5	A	3557	3397	0.02
6	A	3533	3374	1.41
7	A	1710	1633	71.12
8	A	1697	1621	38.44
9	A	1570	1499	124.24
10	A	1534	1465	137.18
11	A	1384	1322	62.58
12	A	1332	1272	0.38
13	A	1312	1253	1.15
14	A	1304	1245	98.45
15	A	1207	1153	100.46
16	A	1121	1071	60.81
17	A	912	871	144.67
18	A	800	764	162.17
19	A	772	737	31.64
20	A	657	628	32.13
21	A	639	610	29.78
22	A	605	578	10.89
23	A	499	477	49.51
24	A	483	462	1.56
25	A	315	301	70.46
26	A	289	276	6.17
27	A	236	226	8.34
28	A	172	164	38.93
29	A	124	119	18.13
30	A	47i	45i	16.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.206	-0.002
S2	-1.242	-1.337	0.002
N3	-0.139	1.133	-0.000
N4	-1.380	1.755	0.001
N5	1.288	-0.628	-0.009
N6	2.362	0.264	0.004
H7	2.922	0.149	0.839
H8	2.939	0.149	-0.819
H9	-1.501	2.318	0.830
H10	-1.511	2.304	-0.837
H11	0.713	1.676	-0.006
H12	1.429	-1.626	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6756	1.3458	2.3947	1.3615	2.4144	3.0668	3.0774	3.0497	3.0432	2.0150	2.0187
S2	1.6756		2.7054	3.0958	2.6279	3.9438	4.4996	4.5131	3.7572	3.7462	3.5923	2.6867
N3	1.3458	2.7054		1.3879	2.2673	2.6483	3.3232	3.3345	1.9873	1.9879	1.0108	3.1735
N4	2.3947	3.0958	1.3879		3.5778	4.0284	4.6678	4.6808	1.0099	1.0100	2.0946	4.3957
N5	1.3615	2.6279	2.2673	3.5778		1.3960	1.9978	1.9967	4.1435	4.1372	2.3751	1.0074
N6	2.4144	3.9438	2.6483	4.0284	1.3960		1.0121	1.0119	4.4533	4.4574	2.1713	2.1071
H7	3.0668	4.4996	3.3232	4.6678	1.9978	1.0121		1.6587	4.9265	5.2058	2.8151	2.4649
H8	3.0774	4.5131	3.3345	4.6808	1.9967	1.0119	1.6587		5.2105	4.9444	2.8197	2.4709
H9	3.0497	3.7572	1.9873	1.0099	4.1435	4.4533	4.9265	5.2105		1.6679	2.4528	4.9827
H10	3.0432	3.7462	1.9879	1.0100	4.1372	4.4574	5.2058	4.9444	1.6679		2.4557	4.9788
H11	2.0150	3.5923	1.0108	2.0946	2.3751	2.1713	2.8151	2.8197	2.4528	2.4557		3.3786
H12	2.0187	2.6867	3.1735	4.3957	1.0074	2.1071	2.4649	2.4709	4.9827	4.9788	3.3786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.322	C1	N3	H11	116.813
C1	N5	N6	122.218	C1	N5	H12	116.098
S2	C1	N3	126.784	S2	C1	N5	119.468
N3	C1	N5	113.749	N3	N4	H9	110.972
N3	N4	H10	111.020	N4	N3	H11	120.863
N5	N6	H7	111.120	N5	N6	H8	111.033
N6	N5	H12	121.661	H7	N6	H8	110.074
H9	N4	H10	111.322

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

using model chemistry: wB97X-D/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	0.038
2	S	-0.296
3	N	-0.204
4	N	-0.354
5	N	-0.215
6	N	-0.433
7	H	0.241
8	H	0.241
9	H	0.229
10	H	0.229
11	H	0.263
12	H	0.262

	x	y	z	Total
	5.672	3.887	0.018	6.876
CHELPG
AIM
ESP

	x	y	z
x	11.504	1.199	-0.001
y	1.199	10.486	-0.006
z	-0.001	-0.006	6.087

<r²>	219.129
(<r²>)^1/2	14.803

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

using model chemistry: wB97X-D/TZVP

States and conformations

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