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	hartrees
Energy at 0K	-58.953008
Energy at 298.15K	-58.962472
Nuclear repulsion energy	133.169419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3580	3457	1.43
2	A	3562	3440	3.54
3	A	3552	3430	20.16
4	A	3512	3392	46.40
5	A	3478	3359	1.71
6	A	3454	3335	3.88
7	A	1699	1640	42.62
8	A	1688	1630	19.11
9	A	1538	1485	105.81
10	A	1493	1441	123.60
11	A	1353	1306	76.88
12	A	1318	1273	1.73
13	A	1291	1247	21.40
14	A	1253	1210	65.50
15	A	1166	1126	91.72
16	A	1072	1035	45.85
17	A	943	911	153.18
18	A	851	822	143.77
19	A	764	738	10.50
20	A	632	610	21.11
21	A	623	602	20.32
22	A	597	577	73.99
23	A	541	523	108.53
24	A	462	446	2.21
25	A	336	324	56.43
26	A	270	261	17.13
27	A	227	219	6.42
28	A	172	166	22.19
29	A	135	130	26.26
30	A	86	84	37.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.055	0.520	-0.030
S2	0.768	2.043	0.068
N3	0.682	-0.700	-0.012
N4	2.087	-0.814	0.018
N5	-1.335	0.417	-0.181
N6	-1.980	-0.834	0.068
H7	-2.417	-0.835	0.998
H8	-2.711	-0.968	-0.637
H9	2.357	-1.420	0.798
H10	2.417	-1.222	-0.862
H11	0.074	-1.521	-0.097
H12	-1.820	1.286	0.052

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6847	1.3714	2.4311	1.4022	2.4463	3.0008	3.1988	3.1214	3.0500	2.0415	2.0275
S2	1.6847		2.7461	3.1477	2.6694	3.9783	4.3921	4.6544	3.8792	3.7747	3.6345	2.6957
N3	1.3714	2.7461		1.4108	2.3117	2.6661	3.2617	3.4597	1.9950	2.0015	1.0242	3.1950
N4	2.4311	3.1477	1.4108		3.6425	4.0677	4.6098	4.8451	1.0233	1.0244	2.1366	4.4361
N5	1.4022	2.6694	2.3117	3.6425		1.4296	2.0322	2.0050	4.2382	4.1506	2.3978	1.0221
N6	2.4463	3.9783	2.6661	4.0677	1.4296		1.0274	1.0238	4.4368	4.5108	2.1723	2.1265
H7	3.0008	4.3921	3.2617	4.6098	2.0322	1.0274		1.6656	4.8138	5.1937	2.8061	2.3985
H8	3.1988	4.6544	3.4597	4.8451	2.0050	1.0238	1.6656		5.2862	5.1390	2.8903	2.5200
H9	3.1214	3.8792	1.9950	1.0233	4.2382	4.4368	4.8138	5.2862		1.6723	2.4537	5.0322
H10	3.0500	3.7747	2.0015	1.0244	4.1506	4.5108	5.1937	5.1390	1.6723		2.4824	5.0078
H11	2.0415	3.6345	1.0242	2.1366	2.3978	2.1723	2.8061	2.8903	2.4537	2.4824		3.3897
H12	2.0275	2.6957	3.1950	4.4361	1.0221	2.1265	2.3985	2.5200	5.0322	5.0078	3.3897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.800	C1	N3	H11	116.153
C1	N5	N6	119.501	C1	N5	H12	112.570
S2	C1	N3	127.642	S2	C1	N5	119.431
N3	C1	N5	112.910	N3	N4	H9	109.055
N3	N4	H10	109.532	N4	N3	H11	121.874
N5	N6	H7	110.534	N5	N6	H8	108.476
N6	N5	H12	119.369	H7	N6	H8	108.586
H9	N4	H10	109.505

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

using model chemistry: B3LYP/CEP-31G*

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	-0.074
2	S	-0.501
3	N	-0.109
4	N	-0.421
5	N	-0.157
6	N	-0.531
7	H	0.281
8	H	0.297
9	H	0.276
10	H	0.276
11	H	0.341
12	H	0.324

	x	y	z	Total
	-3.636	-5.694	0.311	6.763
CHELPG
AIM
ESP

	x	y	z
x	10.114	1.535	0.115
y	1.535	11.230	0.150
z	0.115	0.150	5.181

<r²>	157.462
(<r²>)^1/2	12.548

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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