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	hartrees
Energy at 0K	-655.483801
Energy at 298.15K	-655.493702
Nuclear repulsion energy	302.098023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3387	62.24
2	A	3542	3383	72.44
3	A	3535	3375	3.22
4	A	3440	3285	0.33
5	A	3424	3270	0.78
6	A	3355	3203	1.12
7	A	1755	1676	35.85
8	A	1724	1647	23.03
9	A	1525	1456	153.17
10	A	1511	1443	201.48
11	A	1369	1307	2.68
12	A	1362	1300	43.02
13	A	1294	1235	0.90
14	A	1275	1218	153.65
15	A	1212	1158	24.70
16	A	1097	1048	24.93
17	A	930	888	96.53
18	A	789	753	172.69
19	A	775	740	178.37
20	A	739	706	55.89
21	A	664	634	5.72
22	A	610	582	27.69
23	A	581	555	128.36
24	A	476	454	1.23
25	A	361	345	48.22
26	A	286	273	15.27
27	A	240	229	5.53
28	A	227	217	34.53
29	A	175	167	21.15
30	A	137	131	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	-0.203	0.000
S2	1.292	-1.233	0.000
N3	0.069	1.139	0.000
N4	1.319	1.827	-0.000
N5	-1.302	-0.684	0.000
N6	-2.386	0.236	-0.000
H7	-2.946	0.156	-0.849
H8	-2.947	0.156	0.849
H9	1.841	1.512	-0.827
H10	1.841	1.512	0.827
H11	-0.790	1.680	-0.000
H12	-1.432	-1.691	-0.000

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6708	1.3444	2.4332	1.3672	2.4031	3.0654	3.0654	2.6643	2.6644	2.0331	2.0492
S2	1.6708		2.6686	3.0608	2.6519	3.9602	4.5404	4.5404	2.9192	2.9193	3.5811	2.7617
N3	1.3444	2.6686		1.4267	2.2813	2.6159	3.2835	3.2835	1.9910	1.9910	1.0158	3.2029
N4	2.4332	3.0608	1.4267		3.6302	4.0320	4.6591	4.6591	1.0283	1.0283	2.1140	4.4656
N5	1.3672	2.6519	2.2813	3.6302		1.4211	2.0321	2.0321	3.9230	3.9230	2.4194	1.0149
N6	2.4031	3.9602	2.6159	4.0320	1.4211		1.0206	1.0206	4.4924	4.4924	2.1525	2.1498
H7	3.0654	4.5404	3.2835	4.6591	2.0321	1.0206		1.6980	4.9761	5.2509	2.7739	2.5351
H8	3.0654	4.5404	3.2835	4.6591	2.0321	1.0206	1.6980		5.2509	4.9761	2.7739	2.5351
H9	2.6643	2.9192	1.9910	1.0283	3.9230	4.4924	4.9761	5.2509		1.6549	2.7636	4.6532
H10	2.6644	2.9193	1.9910	1.0283	3.9230	4.4924	5.2509	4.9761	1.6549		2.7636	4.6533
H11	2.0331	3.5811	1.0158	2.1140	2.4194	2.1525	2.7739	2.7739	2.7636	2.7636		3.4316
H12	2.0492	2.7617	3.2029	4.4656	1.0149	2.1498	2.5351	2.5351	4.6532	4.6533	3.4316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.793	C1	N3	H11	118.288
C1	N5	N6	119.041	C1	N5	H12	117.935
S2	C1	N3	124.162	S2	C1	N5	121.278
N3	C1	N5	114.560	N3	N4	H9	107.271
N3	N4	H10	107.271	N4	N3	H11	118.919
N5	N6	H7	111.614	N5	N6	H8	111.614
N6	N5	H12	123.024	H7	N6	H8	112.586
H9	N4	H10	107.164

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

using model chemistry: B1B95/3-21G*

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	0.454
2	S	-0.235
3	N	-0.589
4	N	-0.499
5	N	-0.586
6	N	-0.537
7	H	0.322
8	H	0.322
9	H	0.317
10	H	0.317
11	H	0.364
12	H	0.350

	x	y	z	Total
	-5.266	0.804	0.000	5.327
CHELPG
AIM
ESP

	x	y	z
x	10.233	-1.086	0.000
y	-1.086	7.925	0.000
z	0.000	0.000	4.143

<r²>	216.463
(<r²>)^1/2	14.713

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

using model chemistry: B1B95/3-21G*

States and conformations

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