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	hartrees
Energy at 0K	-490.334513
Energy at 298.15K	-490.338115
HF Energy	-490.334513
Nuclear repulsion energy	91.835404

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'	3290	3188	1.34	274.48	0.31	0.47
2	A'	3080	2984	30.60	116.29	0.49	0.66
3	A'	2479	2402	7.26	111.75	0.36	0.53
4	A'	1631	1580	137.84	4.73	0.19	0.31
5	A'	1353	1310	23.53	8.72	0.17	0.29
6	A'	1162	1125	76.47	19.73	0.75	0.85
7	A'	898	870	55.43	9.94	0.68	0.81
8	A'	612	593	106.43	12.15	0.33	0.50
9	A'	402	390	7.42	5.92	0.46	0.63
10	A"	1059	1026	0.74	0.49	0.75	0.86
11	A"	732	710	102.12	4.25	0.75	0.86
12	A"	387	375	57.74	7.92	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.251	1.061
C2	0.000	0.828
S3	-0.627	-0.909
H4	1.482	2.074
H5	-0.844	1.522
H6	0.633	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2727	2.7218	1.0390	2.1451	2.5899
C2	1.2727		1.8470	1.9359	1.0924	2.3683
S3	2.7218	1.8470		3.6532	2.4410	1.3723
H4	1.0390	1.9359	3.6532		2.3901	3.6288
H5	2.1451	1.0924	2.4410	2.3901		3.3223
H6	2.5899	2.3683	1.3723	3.6288	3.3223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.374	N1	C2	H5	130.024
C2	N1	H4	113.361	C2	S3	H6	93.557
S3	C2	H5	109.602

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

using model chemistry: TPSSh/3-21G

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	-0.516
2	C	-0.229
3	S	0.101
4	H	0.285
5	H	0.241
6	H	0.119

	x	y	z	Total
	-0.016	1.807	0.000	1.807
CHELPG
AIM
ESP

	x	y	z
x	5.492	1.255	0.000
y	1.255	6.365	0.000
z	0.000	0.000	1.752

<r²>	70.163
(<r²>)^1/2	8.376