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	hartrees
Energy at 0K	-490.386575
Energy at 298.15K	-490.390206
HF Energy	-490.386575
Nuclear repulsion energy	92.694270

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'	3156	3135	9.19	253.77	0.31	0.47
2	A'	2940	2921	45.04	120.58	0.51	0.68
3	A'	2575	2558	1.97	93.55	0.33	0.49
4	A'	1566	1555	100.25	6.41	0.23	0.37
5	A'	1334	1325	24.33	10.11	0.22	0.36
6	A'	1164	1157	71.12	18.68	0.75	0.86
7	A'	917	911	51.81	6.31	0.61	0.76
8	A'	634	630	88.52	8.60	0.32	0.49
9	A'	412	409	8.74	4.16	0.48	0.65
10	A"	1028	1022	0.77	1.06	0.75	0.86
11	A"	716	712	83.79	6.41	0.75	0.86
12	A"	412	409	38.23	3.40	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.264	1.041
C2	0.000	0.793
S3	-0.630	-0.886
H4	1.467	2.069
H5	-0.841	1.507
H6	0.612	-1.444

	N1	C2	S3	H4	H5	H6
N1		1.2877	2.7022	1.0482	2.1560	2.5694
C2	1.2877		1.7937	1.9448	1.1036	2.3194
S3	2.7022	1.7937		3.6243	2.4029	1.3616
H4	1.0482	1.9448	3.6243		2.3762	3.6161
H5	2.1560	1.1036	2.4029	2.3762		3.2899
H6	2.5694	2.3194	1.3616	3.6161	3.2899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.677	N1	C2	H5	128.563
C2	N1	H4	112.320	C2	S3	H6	93.617
S3	C2	H5	109.760

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

using model chemistry: BLYP/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	-0.490
2	C	-0.116
3	S	0.018
4	H	0.251
5	H	0.189
6	H	0.147

	x	y	z	Total
	-0.379	1.335	0.000	1.387
CHELPG
AIM
ESP

	x	y	z
x	5.554	1.328	0.000
y	1.328	6.399	0.000
z	0.000	0.000	2.055

<r²>	68.839
(<r²>)^1/2	8.297