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	hartrees
Energy at 0K	-490.150805
Energy at 298.15K	-490.154523
HF Energy	-490.039881
Nuclear repulsion energy	93.648295

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'	3324	3324	1.57	227.14	0.31	0.48
2	A'	3078	3078	34.97	104.62	0.47	0.64
3	A'	2732	2732	0.39	91.59	0.34	0.51
4	A'	1622	1622	86.02	5.44	0.26	0.41
5	A'	1397	1397	25.53	11.63	0.19	0.32
6	A'	1215	1215	67.74	18.18	0.75	0.86
7	A'	967	967	55.93	5.95	0.69	0.81
8	A'	690	690	81.80	6.11	0.30	0.46
9	A'	434	434	13.93	3.68	0.49	0.66
10	A"	1094	1094	1.87	0.52	0.75	0.86
11	A"	754	754	91.12	5.67	0.75	0.86
12	A"	404	404	43.40	3.12	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.257	1.025
C2	0.000	0.782
S3	-0.628	-0.873
H4	1.477	2.035
H5	-0.818	1.507
H6	0.594	-1.430

	N1	C2	S3	H4	H5	H6
N1		1.2805	2.6755	1.0340	2.1302	2.5428
C2	1.2805		1.7708	1.9365	1.0924	2.2908
S3	2.6755	1.7708		3.5903	2.3876	1.3434
H4	1.0340	1.9365	3.5903		2.3543	3.5758
H5	2.1302	1.0924	2.3876	2.3543		3.2586
H6	2.5428	2.2908	1.3434	3.5758	3.2586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.697	N1	C2	H5	127.543
C2	N1	H4	113.157	C2	S3	H6	93.701
S3	C2	H5	110.759

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

using model chemistry: B2PLYP/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	-0.526
2	C	-0.110
3	S	0.004
4	H	0.270
5	H	0.205
6	H	0.157

	x	y	z	Total
	-0.379	1.505	0.000	1.552
CHELPG
AIM
ESP

	x	y	z
x	5.356	1.211	-0.000
y	1.211	5.936	-0.000
z	-0.000	-0.000	2.023

<r²>	67.860
(<r²>)^1/2	8.238