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	hartrees
Energy at 0K	-492.602486
Energy at 298.15K	-492.606110
HF Energy	-492.602486
Nuclear repulsion energy	93.687222

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	3377	3.85	219.76	0.29	0.45
2	A'	2964	2964	28.32	145.89	0.37	0.54
3	A'	2593	2593	1.82	111.32	0.16	0.27
4	A'	1596	1596	185.76	23.04	0.20	0.34
5	A'	1321	1321	18.91	1.58	0.22	0.36
6	A'	1153	1153	28.73	14.32	0.32	0.48
7	A'	884	884	51.49	7.84	0.12	0.22
8	A'	683	683	69.70	8.55	0.11	0.19
9	A'	410	410	15.64	3.65	0.30	0.46
10	A"	1003	1003	1.36	0.66	0.75	0.86
11	A"	706	706	74.21	1.81	0.75	0.86
12	A"	395	395	25.92	0.15	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		1.2745	2.6860	1.0273	2.1192	2.5916
C2	1.2745		1.7649	1.8970	1.1024	2.3123
S3	2.6860	1.7649		3.5671	2.3877	1.3589
H4	1.0273	1.8970	3.5671		2.2840	3.6143
H5	2.1192	1.1024	2.3877	2.2840		3.2883
H6	2.5916	2.3123	1.3589	3.6143	3.2883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.381	N1	C2	H5	125.992
C2	N1	H4	110.544	C2	S3	H6	94.609
S3	C2	H5	110.627

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

using model chemistry: PBEPBEultrafine/daug-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	-0.808
2	C	0.027
3	S	-0.220
4	H	0.175
5	H	0.668
6	H	0.158

	x	y	z	Total
	-0.851	0.937	0.000	1.266
CHELPG
AIM
ESP

	x	y	z
x	7.413	1.380	0.000
y	1.380	8.300	0.000
z	0.000	0.000	5.045

<r²>	68.254
(<r²>)^1/2	8.262