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	hartrees
Energy at 0K	-492.818435
Energy at 298.15K	-492.822136
HF Energy	-492.818435
Nuclear repulsion energy	94.371105

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'	3520	3361	3.68	182.86	0.31	0.48
2	A'	3082	2943	27.27	99.97	0.41	0.58
3	A'	2722	2599	1.40	92.57	0.29	0.45
4	A'	1702	1625	164.28	17.09	0.25	0.40
5	A'	1385	1322	24.14	4.98	0.13	0.23
6	A'	1199	1145	31.85	12.72	0.64	0.78
7	A'	927	885	49.81	4.65	0.46	0.63
8	A'	716	683	69.31	5.30	0.17	0.29
9	A'	422	403	17.98	2.94	0.42	0.59
10	A"	1071	1022	3.95	0.40	0.75	0.86
11	A"	739	705	65.19	4.06	0.75	0.86
12	A"	397	379	34.28	0.25	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.232	1.047
C2	0.000	0.769
S3	-0.611	-0.878
H4	1.364	2.057
H5	-0.826	1.488
H6	0.606	-1.449

	N1	C2	S3	H4	H5	H6
N1		1.2634	2.6649	1.0184	2.1050	2.5741
C2	1.2634		1.7561	1.8764	1.0952	2.2995
S3	2.6649	1.7561		3.5373	2.3754	1.3440
H4	1.0184	1.8764	3.5373		2.2630	3.5876
H5	2.1050	1.0952	2.3754	2.2630		3.2677
H6	2.5741	2.2995	1.3440	3.5876	3.2677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.078	N1	C2	H5	126.230
C2	N1	H4	110.174	C2	S3	H6	94.832
S3	C2	H5	110.692

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.421
2	C	-0.005
3	S	-0.189
4	H	0.259
5	H	0.152
6	H	0.204

	x	y	z	Total
	-0.651	1.118	0.000	1.293
CHELPG
AIM
ESP

	x	y	z
x	5.833	1.272	0.000
y	1.272	6.658	0.000
z	0.000	0.000	3.303

<r²>	66.984
(<r²>)^1/2	8.184