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	hartrees
Energy at 0K	-658.400223
Energy at 298.15K	-658.409643
Nuclear repulsion energy	299.302984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3437	3417	0.76
2	A	3421	3401	2.42
3	A	3418	3399	12.50
4	A	3343	3324	33.41
5	A	3334	3314	7.65
6	A	3313	3294	9.76
7	A	1635	1626	43.07
8	A	1612	1603	15.85
9	A	1504	1495	85.98
10	A	1444	1436	141.05
11	A	1329	1321	26.32
12	A	1296	1288	4.01
13	A	1262	1254	19.31
14	A	1235	1228	20.39
15	A	1147	1140	76.74
16	A	1064	1058	32.73
17	A	894	889	99.93
18	A	849	844	95.30
19	A	764	760	13.72
20	A	629	625	36.70
21	A	623	620	12.81
22	A	591	587	22.53
23	A	523	520	92.24
24	A	466	463	1.45
25	A	324	322	38.79
26	A	266	264	18.52
27	A	225	224	5.62
28	A	175	174	7.89
29	A	124	124	9.88
30	A	74	73	40.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.212	-0.021
S2	-1.258	-1.340	0.033
N3	-0.128	1.146	0.033
N4	-1.371	1.780	0.002
N5	1.296	-0.646	-0.163
N6	2.357	0.259	0.058
H7	2.776	0.110	0.992
H8	3.095	0.076	-0.636
H9	-1.360	2.542	0.693
H10	-1.514	2.212	-0.925
H11	0.765	1.651	-0.089
H12	1.399	-1.647	0.049

	C1	S2	N3	N4	N5	N6	H7	H8	H9	H10	H11	H12
C1		1.6766	1.3642	2.4078	1.3919	2.4236	2.9903	3.1874	3.1459	2.9882	2.0224	2.0178
S2	1.6766		2.7317	3.1222	2.6542	3.9532	4.3930	4.6264	3.9397	3.6881	3.6130	2.6743
N3	1.3642	2.7317		1.3959	2.2973	2.6387	3.2290	3.4613	1.9757	1.9935	1.0322	3.1829
N4	2.4078	3.1222	1.3959		3.6090	4.0270	4.5792	4.8228	1.0292	1.0325	2.1415	4.4061
N5	1.3919	2.6542	2.2973	3.6090		1.4118	2.0239	1.9952	4.2372	4.0794	2.3586	1.0281
N6	2.4236	3.9532	2.6387	4.0270	1.4118		1.0344	1.0297	4.4087	4.4456	2.1204	2.1330
H7	2.9903	4.3930	3.2290	4.5792	2.0239	1.0344		1.6596	4.8080	5.1474	2.7551	2.4235
H8	3.1874	4.6264	3.4613	4.8228	1.9952	1.0297	1.6596		5.2633	5.0880	2.8657	2.5127
H9	3.1459	3.9397	1.9757	1.0292	4.2372	4.4087	4.8080	5.2633		1.6583	2.4334	5.0571
H10	2.9882	3.6881	1.9935	1.0325	4.0794	4.4456	5.1474	5.0880	1.6583		2.4905	4.9313
H11	2.0224	3.6130	1.0322	2.1415	2.3586	2.1204	2.7551	2.8657	2.4334	2.4905		3.3608
H12	2.0178	2.6743	3.1829	4.4061	1.0281	2.1330	2.4235	2.5127	5.0571	4.9313	3.3608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N4	121.466	C1	N3	H11	114.408
C1	N5	N6	119.631	C1	N5	H12	112.101
S2	C1	N3	127.588	S2	C1	N5	119.473
N3	C1	N5	112.925	N3	N4	H9	108.161
N3	N4	H10	109.442	N4	N3	H11	123.071
N5	N6	H7	110.717	N5	N6	H8	108.604
N6	N5	H12	121.100	H7	N6	H8	107.027
H9	N4	H10	107.088

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

using model chemistry: PBEPBE/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	0.138
2	S	-0.313
3	N	-0.139
4	N	-0.044
5	N	-0.133
6	N	-0.105
7	H	0.108
8	H	0.111
9	H	0.097
10	H	0.101
11	H	0.082
12	H	0.097

	x	y	z	Total
	5.294	3.680	0.081	6.448
CHELPG
AIM
ESP

	x	y	z
x	11.616	0.967	0.062
y	0.967	10.422	-0.076
z	0.062	-0.076	5.049

<r²>	221.184
(<r²>)^1/2	14.872

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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