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	hartrees
Energy at 0K	-603.145893
Energy at 298.15K	-603.153607
Nuclear repulsion energy	223.395204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3558	43.66
2	A	3495	3475	40.84
3	A	3427	3407	4.82
4	A	3402	3382	0.40
5	A	3317	3297	4.30
6	A	1612	1602	15.31
7	A	1542	1533	156.78
8	A	1453	1445	213.97
9	A	1403	1395	16.43
10	A	1274	1266	1.55
11	A	1248	1241	92.09
12	A	1162	1155	5.74
13	A	1027	1021	24.19
14	A	863	858	102.58
15	A	791	787	31.31
16	A	631	627	11.93
17	A	575	571	155.45
18	A	528	525	43.35
19	A	491	488	21.83
20	A	404	402	89.41
21	A	374	372	5.53
22	A	313	311	52.70
23	A	266	264	23.70
24	A	121	120	5.79

Atom	x (Å)	y (Å)	z (Å)
H1	-0.580	-1.721	-0.004
N2	-0.863	-0.745	-0.127
S3	1.769	-0.328	0.023
C4	0.163	0.165	-0.034
H5	-1.124	1.748	-0.369
H6	0.540	2.143	-0.095
N7	-0.226	1.483	0.048
H8	-2.621	0.006	-0.729
H9	-2.313	0.183	0.897
N10	-2.221	-0.465	0.098

	H1	N2	S3	C4	H5	H6	N7	H8	H9	N10
H1		1.0235	2.7302	2.0266	3.5300	4.0234	3.2231	2.7700	2.7277	2.0690
N2	1.0235		2.6683	1.3739	2.5181	3.2104	2.3231	2.0042	2.0034	1.4052
S3	2.7302	2.6683		1.6808	3.5825	2.7623	2.6945	4.4661	4.2050	3.9929
C4	2.0266	1.3739	1.6808		2.0677	2.0146	1.3766	2.8735	2.6449	2.4694
H5	3.5300	2.5181	3.5825	2.0677		1.7325	1.0250	2.3246	2.3377	2.5140
H6	4.0234	3.2104	2.7623	2.0146	1.7325		1.0214	3.8679	3.6001	3.8031
N7	3.2231	2.3231	2.6945	1.3766	1.0250	1.0214		2.9185	2.6005	2.7887
H8	2.7700	2.0042	4.4661	2.8735	2.3246	3.8679	2.9185		1.6648	1.0323
H9	2.7277	2.0034	4.2050	2.6449	2.3377	3.6001	2.6005	1.6648		1.0335
N10	2.0690	1.4052	3.9929	2.4694	2.5140	3.8031	2.7887	1.0323	1.0335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	C4	114.627	H1	N2	N10	115.952
N2	C4	S3	121.412	N2	C4	N7	115.266
N2	N10	H8	109.675	N2	N10	H9	109.532
S3	C4	N7	123.294	C4	N2	N10	125.386
C4	N7	H5	118.118	C4	N7	H6	113.477
H5	N7	H6	115.683	H8	N10	H9	107.389

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)

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	H	0.119
2	N	-0.096
3	S	-0.308
4	C	0.057
5	H	0.069
6	H	0.116
7	N	-0.068
8	H	0.109
9	H	0.103
10	N	-0.101

	x	y	z	Total
	-4.355	2.444	-0.667	5.038
CHELPG
AIM
ESP

	x	y	z
x	11.588	-0.918	0.234
y	-0.918	7.471	-0.085
z	0.234	-0.085	4.049

<r²>	162.269
(<r²>)^1/2	12.738

All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃S (Hydrazinecarbothioamide)