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	hartrees
Energy at 0K	-656.734759
Energy at 298.15K	-656.744688
Nuclear repulsion energy	303.737351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3513	62.29
2	A	3838	3493	76.05
3	A	3836	3491	9.93
4	A	3804	3462	11.51
5	A	3738	3402	1.03
6	A	3718	3384	2.31
7	A	1843	1677	77.78
8	A	1834	1669	35.67
9	A	1720	1566	135.28
10	A	1671	1521	111.59
11	A	1496	1362	117.16
12	A	1441	1312	1.19
13	A	1425	1297	1.73
14	A	1392	1267	133.67
15	A	1279	1164	90.69
16	A	1186	1079	69.64
17	A	1032	939	166.39
18	A	923	840	201.51
19	A	822	748	20.88
20	A	727	662	10.68
21	A	659	600	46.56
22	A	635	578	1.03
23	A	562	512	74.14
24	A	509	463	1.79
25	A	344	313	66.50
26	A	310	283	7.37
27	A	260	237	6.87
28	A	202	184	34.93
29	A	160	146	18.61
30	A	60	55	10.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-0.193	-0.002
S2	-1.208	-1.352	0.002
N3	-0.164	1.129	-0.000
N4	-1.408	1.723	0.000
N5	1.288	-0.596	-0.009
N6	2.353	0.287	0.004
H7	2.905	0.160	0.825
H8	2.921	0.162	-0.806
H9	-1.534	2.276	0.819
H10	-1.538	2.269	-0.821
H11	0.654	1.690	-0.005
H12	1.436	-1.576	0.003

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6751	1.3322	2.3782	1.3478	2.4001	3.0399	3.0494	3.0206	3.0172	1.9924	1.9924
S2	1.6751		2.6914	3.0808	2.6076	3.9200	4.4590	4.4718	3.7327	3.7281	3.5662	2.6532
N3	1.3322	2.6914		1.3782	2.2546	2.6548	3.3231	3.3328	1.9647	1.9650	0.9922	3.1426
N4	2.3782	3.0808	1.3782		3.5555	4.0262	4.6613	4.6726	0.9956	0.9956	2.0628	4.3550
N5	1.3478	2.6076	2.2546	3.5555		1.3836	1.9707	1.9696	4.1097	4.1052	2.3714	0.9911
N6	2.4001	3.9200	2.6548	4.0262	1.3836		0.9975	0.9974	4.4415	4.4445	2.2033	2.0761
H7	3.0399	4.4590	3.3231	4.6613	1.9707	0.9975		1.6312	4.9173	5.1868	2.8452	2.4185
H8	3.0494	4.4718	3.3328	4.6726	1.9696	0.9974	1.6312		5.1919	4.9325	2.8489	2.4250
H9	3.0206	3.7327	1.9647	0.9956	4.1097	4.4415	4.9173	5.1919		1.6399	2.4100	4.9313
H10	3.0172	3.7281	1.9650	0.9956	4.1052	4.4445	5.1868	4.9325	1.6399		2.4102	4.9302
H11	1.9924	3.5662	0.9922	2.0628	2.3714	2.2033	2.8452	2.8489	2.4100	2.4102		3.3575
H12	1.9924	2.6532	3.1426	4.3550	0.9911	2.0761	2.4185	2.4250	4.9313	4.9302	3.3575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	122.658	C1	N3	H11	117.247
C1	N5	N6	122.971	C1	N5	H12	115.989
S2	C1	N3	126.627	S2	C1	N5	118.826
N3	C1	N5	114.547	N3	N4	H9	110.693
N3	N4	H10	110.716	N4	N3	H11	120.095
N5	N6	H7	110.672	N5	N6	H8	110.579
N6	N5	H12	121.018	H7	N6	H8	109.711
H9	N4	H10	110.888

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

using model chemistry: HF/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	CHELPG	ESP
1	C	0.239	0.022	-0.200
2	S	-0.482	-0.469	-0.415
3	N	-0.131	0.352	0.440
4	N	-0.253	-0.808	-0.812
5	N	-0.137	0.033	0.146
6	N	-0.330	-0.695	-0.723
7	H	0.184	0.332	0.337
8	H	0.185	0.330	0.334
9	H	0.171	0.339	0.342
10	H	0.171	0.340	0.342
11	H	0.188	0.057	0.053
12	H	0.195	0.165	0.156

	x	y	z	Total
	5.783	4.330	0.016	7.224
CHELPG
AIM
ESP	5.868	4.369	0.011	7.315

	x	y	z
x	10.631	0.893	-0.001
y	0.893	9.843	-0.003
z	-0.001	-0.003	5.878

<r²>	217.589
(<r²>)^1/2	14.751

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

using model chemistry: HF/cc-pVTZ

States and conformations

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