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	hartrees
Energy at 0K	-492.835757
Energy at 298.15K	-492.839442
HF Energy	-492.835757
Nuclear repulsion energy	93.794884

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'	3444	3302	0.20	219.20	0.32	0.48
2	A'	3071	2944	35.32	117.13	0.42	0.59
3	A'	2710	2598	0.69	109.37	0.33	0.50
4	A'	1663	1594	158.69	13.70	0.23	0.37
5	A'	1391	1334	22.83	6.89	0.17	0.29
6	A'	1205	1155	31.41	16.11	0.70	0.82
7	A'	927	889	53.17	6.31	0.60	0.75
8	A'	704	675	73.02	5.95	0.27	0.42
9	A'	418	401	16.38	3.50	0.47	0.64
10	A"	1054	1011	2.73	0.43	0.75	0.86
11	A"	731	701	74.41	5.52	0.75	0.86
12	A"	402	386	41.43	1.25	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.246	1.043
C2	0.000	0.778
S3	-0.618	-0.880
H4	1.384	2.059
H5	-0.824	1.502
H6	0.601	-1.451

	N1	C2	S3	H4	H5	H6
N1		1.2737	2.6780	1.0249	2.1198	2.5765
C2	1.2737		1.7698	1.8856	1.0961	2.3093
S3	2.6780	1.7698		3.5559	2.3906	1.3458
H4	1.0249	1.8856	3.5559		2.2772	3.5963
H5	2.1198	1.0961	2.3906	2.2772		3.2786
H6	2.5765	2.3093	1.3458	3.5963	3.2786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.420	N1	C2	H5	126.723
C2	N1	H4	109.757	C2	S3	H6	94.690
S3	C2	H5	110.857

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	-0.481
2	C	-0.056
3	S	0.029
4	H	0.255
5	H	0.150
6	H	0.103

	x	y	z	Total
	-0.601	1.223	0.000	1.363
CHELPG
AIM
ESP

	x	y	z
x	5.740	1.282	0.000
y	1.282	6.519	0.000
z	0.000	0.000	2.612

<r²>	67.652
(<r²>)^1/2	8.225