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	hartrees
Energy at 0K	-492.766139
Energy at 298.15K	-492.769761
HF Energy	-492.766139
Nuclear repulsion energy	92.118524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3391	3263	2.08	267.80	0.32	0.48
2	A'	3114	2996	30.81	133.99	0.46	0.63
3	A'	2538	2441	11.21	131.19	0.36	0.53
4	A'	1648	1585	163.34	7.02	0.21	0.35
5	A'	1375	1323	20.26	10.91	0.18	0.31
6	A'	1157	1113	62.26	18.69	0.75	0.85
7	A'	894	860	63.48	8.10	0.65	0.79
8	A'	653	628	95.82	10.38	0.30	0.47
9	A'	414	398	11.92	5.86	0.47	0.64
10	A"	1060	1020	1.44	0.24	0.75	0.86
11	A"	738	710	112.89	4.48	0.75	0.86
12	A"	378	364	58.72	3.65	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.254	1.063
C2	0.000	0.813
S3	-0.628	-0.902
H4	1.484	2.066
H5	-0.831	1.521
H6	0.617	-1.481

	N1	C2	S3	H4	H5	H6
N1		1.2785	2.7203	1.0296	2.1347	2.6224
C2	1.2785		1.8258	1.9429	1.0918	2.3754
S3	2.7203	1.8258		3.6429	2.4307	1.3733
H4	1.0296	1.9429	3.6429		2.3792	3.6518
H5	2.1347	1.0918	2.4307	2.3792		3.3328
H6	2.6224	2.3754	1.3733	3.6518	3.3328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.397	N1	C2	H5	128.309
C2	N1	H4	114.227	C2	S3	H6	94.839
S3	C2	H5	110.294

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: TPSSh/6-31G

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	N	-0.460
2	C	-0.229
3	S	0.112
4	H	0.288
5	H	0.195
6	H	0.094

	x	y	z	Total
	-0.263	1.717	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	5.854	1.341	0.000
y	1.341	6.603	0.000
z	0.000	0.000	2.189

<r²>	69.894
(<r²>)^1/2	8.360