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	hartrees
Energy at 0K	-492.890434
Energy at 298.15K	-492.894117
HF Energy	-492.890434
Nuclear repulsion energy	93.764957

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'	3460	3334	3.12	219.34	0.32	0.48
2	A'	3047	2935	30.73	131.47	0.40	0.57
3	A'	2656	2559	0.11	112.27	0.26	0.42
4	A'	1662	1601	193.86	18.91	0.19	0.32
5	A'	1388	1337	21.28	5.49	0.09	0.16
6	A'	1190	1146	29.68	12.24	0.62	0.76
7	A'	924	890	52.38	4.70	0.50	0.66
8	A'	689	664	83.81	5.11	0.24	0.39
9	A'	428	412	15.48	4.82	0.46	0.63
10	A"	1058	1020	2.34	0.60	0.75	0.86
11	A"	735	708	86.70	2.46	0.75	0.86
12	A"	385	371	39.13	2.83	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.229	1.067
C2	0.000	0.778
S3	-0.610	-0.890
H4	1.371	2.076
H5	-0.828	1.493
H6	0.615	-1.463

	N1	C2	S3	H4	H5	H6
N1		1.2625	2.6853	1.0197	2.1004	2.6033
C2	1.2625		1.7758	1.8886	1.0941	2.3236
S3	2.6853	1.7758		3.5672	2.3932	1.3521
H4	1.0197	1.8886	3.5672		2.2748	3.6194
H5	2.1004	1.0941	2.3932	2.2748		3.2894
H6	2.6033	2.3236	1.3521	3.6194	3.2894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.321	N1	C2	H5	125.924
C2	N1	H4	111.246	C2	S3	H6	94.986
S3	C2	H5	110.755

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.289
2	C	-0.091
3	S	-0.036
4	H	0.186
5	H	0.127
6	H	0.104

	x	y	z	Total
	-0.759	1.190	0.000	1.411
CHELPG
AIM
ESP

	x	y	z
x	6.283	1.341	0.000
y	1.341	7.033	0.000
z	0.000	0.000	3.184

<r²>	68.232
(<r²>)^1/2	8.260