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	hartrees
Energy at 0K	-658.840929
Energy at 298.15K	-658.850471
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3473	7.65
2	A	3617	3465	37.56
3	A	3599	3448	9.13
4	A	3577	3426	59.09
5	A	3527	3379	0.15
6	A	3503	3356	1.39
7	A	1690	1618	74.69
8	A	1674	1603	29.47
9	A	1572	1505	85.09
10	A	1519	1455	154.37
11	A	1387	1329	54.87
12	A	1322	1267	0.69
13	A	1305	1250	47.36
14	A	1294	1239	22.46
15	A	1209	1158	98.92
16	A	1125	1077	50.44
17	A	915	877	121.91
18	A	824	790	143.64
19	A	784	751	7.55
20	A	646	619	0.76
21	A	614	588	14.66
22	A	609	583	40.95
23	A	522	500	68.35
24	A	479	459	2.23
25	A	328	314	47.48
26	A	278	266	11.44
27	A	236	226	6.61
28	A	178	170	19.37
29	A	108	103	20.47
30	A	92	89	18.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.207	-0.025
S2	-1.223	-1.343	0.023
N3	-0.152	1.135	-0.013
N4	-1.399	1.730	0.009
N5	1.297	-0.616	-0.106
N6	2.349	0.285	0.051
H7	2.822	0.141	0.939
H8	3.017	0.168	-0.702
H9	-1.486	2.334	0.817
H10	-1.551	2.266	-0.838
H11	0.699	1.683	-0.048
H12	1.432	-1.608	0.032

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6645	1.3497	2.3858	1.3692	2.4077	3.0083	3.1213	3.0583	3.0266	2.0175	2.0092
S2	1.6645		2.6995	3.0779	2.6257	3.9250	4.4042	4.5587	3.7707	3.7244	3.5851	2.6678
N3	1.3497	2.6995		1.3825	2.2749	2.6421	3.2765	3.3840	1.9768	1.9794	1.0124	3.1677
N4	2.3858	3.0779	1.3825		3.5763	4.0177	4.6053	4.7382	1.0130	1.0136	2.0994	4.3773
N5	1.3692	2.6257	2.2749	3.5763		1.3936	1.9970	1.9819	4.1598	4.1177	2.3767	1.0104
N6	2.4077	3.9250	2.6421	4.0177	1.3936		1.0158	1.0137	4.4155	4.4639	2.1654	2.1032
H7	3.0083	4.4042	3.2765	4.6053	1.9970	1.0158		1.6528	4.8357	5.1763	2.8033	2.4110
H8	3.1213	4.5587	3.3840	4.7382	1.9819	1.0137	1.6528		5.2231	5.0285	2.8459	2.4909
H9	3.0583	3.7707	1.9768	1.0130	4.1598	4.4155	4.8357	5.2231		1.6584	2.4385	4.9672
H10	3.0266	3.7244	1.9794	1.0136	4.1177	4.4639	5.1763	5.0285	1.6584		2.4548	4.9661
H11	2.0175	3.5851	1.0124	2.0994	2.3767	2.1654	2.8033	2.8459	2.4385	2.4548		3.3729
H12	2.0092	2.6678	3.1677	4.3773	1.0104	2.1032	2.4110	2.4909	4.9672	4.9661	3.3729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.665	C1	N3	H11	116.602
C1	N5	N6	121.253	C1	N5	H12	114.356
S2	C1	N3	126.854	S2	C1	N5	119.558
N3	C1	N5	113.579	N3	N4	H9	110.267
N3	N4	H10	110.455	N4	N3	H11	121.709
N5	N6	H7	110.990	N5	N6	H8	109.820
N6	N5	H12	121.238	H7	N6	H8	109.051
H9	N4	H10	109.832

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.435
2	S	-0.142
3	N	0.034
4	N	-0.056
5	N	0.109
6	N	-0.172
7	H	0.018
8	H	0.038
9	H	-0.004
10	H	-0.004
11	H	-0.133
12	H	-0.125

	x	y	z	Total
	5.218	3.891	0.220	6.513
CHELPG
AIM
ESP

	x	y	z
x	13.390	0.826	-0.016
y	0.826	12.616	-0.031
z	-0.016	-0.031	7.876

<r²>	218.780
(<r²>)^1/2	14.791

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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