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	hartrees
Energy at 0K	-492.602272
Energy at 298.15K	-492.605909
HF Energy	-492.602272
Nuclear repulsion energy	93.685340

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'	3377	3339	3.82	218.27	0.29	0.45
2	A'	2966	2932	28.24	146.36	0.37	0.54
3	A'	2593	2564	1.84	110.28	0.16	0.28
4	A'	1596	1578	185.92	23.07	0.20	0.34
5	A'	1321	1307	18.89	1.66	0.20	0.33
6	A'	1153	1140	28.77	14.29	0.33	0.50
7	A'	884	874	51.58	7.54	0.13	0.23
8	A'	683	675	69.81	8.34	0.11	0.20
9	A'	410	405	15.65	3.71	0.29	0.45
10	A"	1003	991	1.30	0.67	0.75	0.86
11	A"	705	697	74.60	1.82	0.75	0.86
12	A"	395	391	26.02	0.14	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.242	1.056
C2	0.000	0.771
S3	-0.616	-0.883
H4	1.378	2.075
H5	-0.831	1.495
H6	0.615	-1.458

	N1	C2	S3	H4	H5	H6
N1		1.2746	2.6860	1.0273	2.1192	2.5915
C2	1.2746		1.7649	1.8972	1.1023	2.3123
S3	2.6860	1.7649		3.5672	2.3877	1.3589
H4	1.0273	1.8972	3.5672		2.2841	3.6142
H5	2.1192	1.1023	2.3877	2.2841		3.2882
H6	2.5915	2.3123	1.3589	3.6142	3.2882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.375	N1	C2	H5	125.997
C2	N1	H4	110.549	C2	S3	H6	94.603
S3	C2	H5	110.628

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.456
2	C	-0.028
3	S	-0.087
4	H	0.093
5	H	0.340
6	H	0.138

	x	y	z	Total
	-0.852	0.937	0.000	1.266
CHELPG
AIM
ESP

	x	y	z
x	7.378	1.390	0.000
y	1.390	8.268	0.000
z	0.000	0.000	5.006

<r²>	68.258
(<r²>)^1/2	8.262