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	hartrees
Energy at 0K	-655.331196
Energy at 298.15K	-655.340465
Nuclear repulsion energy	294.290711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3353	13.03
2	A	3360	3341	1.30
3	A	3314	3296	0.73
4	A	3251	3233	3.78
5	A	3218	3200	22.82
6	A	3211	3193	15.97
7	A	1689	1680	14.72
8	A	1667	1658	9.81
9	A	1482	1474	107.35
10	A	1435	1427	99.90
11	A	1312	1304	61.11
12	A	1286	1279	1.84
13	A	1242	1235	0.98
14	A	1202	1196	62.91
15	A	1083	1078	83.39
16	A	998	993	56.59
17	A	777	773	53.71
18	A	737	733	115.69
19	A	710	706	58.38
20	A	623	620	61.63
21	A	618	614	0.78
22	A	502	499	65.80
23	A	500	497	85.97
24	A	442	439	5.58
25	A	336	334	73.17
26	A	272	270	13.92
27	A	220	218	8.99
28	A	169	168	34.74
29	A	143	142	31.94
30	A	103	103	13.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	-0.206	-0.001
S2	-1.365	-1.305	0.001
N3	-0.043	1.157	-0.001
N4	-1.278	1.891	0.000
N5	1.259	-0.735	-0.002
N6	2.413	0.164	0.001
H7	2.980	-0.000	0.854
H8	2.987	-0.003	-0.847
H9	-1.341	2.470	0.854
H10	-1.343	2.469	-0.854
H11	0.897	1.598	-0.002
H12	1.343	-1.759	0.000

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.7325	1.3639	2.4429	1.3889	2.4661	3.1313	3.1350	3.1023	3.1022	2.0267	2.0696
S2	1.7325		2.7949	3.1968	2.6853	4.0535	4.6164	4.6205	3.8704	3.8699	3.6805	2.7460
N3	1.3639	2.7949		1.4368	2.2968	2.6488	3.3479	3.3524	2.0344	2.0345	1.0383	3.2289
N4	2.4429	3.1968	1.4368		3.6513	4.0750	4.7369	4.7426	1.0338	1.0338	2.1953	4.4936
N5	1.3889	2.6853	2.2968	3.6513		1.4627	2.0578	2.0574	4.2147	4.2145	2.3609	1.0276
N6	2.4661	4.0535	2.6488	4.0750	1.4627		1.0373	1.0371	4.4870	4.4888	2.0864	2.2007
H7	3.1313	4.6164	3.3479	4.7369	2.0578	1.0373		1.7004	4.9771	5.2633	2.7614	2.5497
H8	3.1350	4.6205	3.3524	4.7426	2.0574	1.0371	1.7004		5.2663	4.9855	2.7644	2.5499
H9	3.1023	3.8704	2.0344	1.0338	4.2147	4.4870	4.9771	5.2663		1.7082	2.5499	5.0810
H10	3.1022	3.8699	2.0345	1.0338	4.2145	4.4888	5.2633	4.9855	1.7082		2.5500	5.0817
H11	2.0267	3.6805	1.0383	2.1953	2.3609	2.0864	2.7614	2.7644	2.5499	2.5500		3.3867
H12	2.0696	2.7460	3.2289	4.4936	1.0276	2.2007	2.5497	2.5499	5.0810	5.0817	3.3867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.421	C1	N3	H11	114.389
C1	N5	N6	119.706	C1	N5	H12	117.058
S2	C1	N3	128.618	S2	C1	N5	118.284
N3	C1	N5	113.098	N3	N4	H9	109.789
N3	N4	H10	109.792	N4	N3	H11	124.189
N5	N6	H7	109.621	N5	N6	H8	109.596
N6	N5	H12	123.235	H7	N6	H8	110.107
H9	N4	H10	111.411

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

using model chemistry: BLYP/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	0.247
2	S	-0.066
3	N	-0.523
4	N	-0.436
5	N	-0.491
6	N	-0.480
7	H	0.288
8	H	0.289
9	H	0.279
10	H	0.279
11	H	0.302
12	H	0.313

	x	y	z	Total
	6.606	3.779	0.009	7.611
CHELPG
AIM
ESP

<r²>	227.933
(<r²>)^1/2	15.097

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

using model chemistry: BLYP/3-21G

States and conformations

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