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	hartrees
Energy at 0K	-492.857501
Energy at 298.15K	-492.861104
HF Energy	-492.857501
Nuclear repulsion energy	93.219622

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'	3346	3346	2.38	234.71	0.30	0.46
2	A'	2954	2954	31.68	148.41	0.39	0.56
3	A'	2566	2566	0.64	112.47	0.17	0.29
4	A'	1575	1575	190.88	21.76	0.21	0.34
5	A'	1332	1332	20.68	2.03	0.22	0.36
6	A'	1162	1162	31.56	15.34	0.31	0.47
7	A'	891	891	49.94	8.05	0.13	0.24
8	A'	657	657	77.14	9.64	0.10	0.19
9	A'	411	411	12.75	4.29	0.29	0.45
10	A"	1005	1005	1.60	0.64	0.75	0.86
11	A"	704	704	73.92	1.88	0.75	0.86
12	A"	384	384	24.36	0.20	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.240	1.074
C2	0.000	0.778
S3	-0.615	-0.893
H4	1.376	2.092
H5	-0.834	1.494
H6	0.612	-1.477

	N1	C2	S3	H4	H5	H6
N1		1.2752	2.7041	1.0270	2.1165	2.6270
C2	1.2752		1.7807	1.9030	1.0994	2.3360
S3	2.7041	1.7807		3.5885	2.3974	1.3582
H4	1.0270	1.9030	3.5885		2.2900	3.6497
H5	2.1165	1.0994	2.3974	2.2900		3.3038
H6	2.6270	2.3360	1.3582	3.6497	3.3038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.634	N1	C2	H5	125.919
C2	N1	H4	111.050	C2	S3	H6	95.234
S3	C2	H5	110.447

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

using model chemistry: BLYP/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	-0.781
2	C	-0.065
3	S	-0.158
4	H	0.163
5	H	0.702
6	H	0.139

	x	y	z	Total
	-0.886	0.939	0.000	1.291
CHELPG
AIM
ESP

	x	y	z
x	7.501	1.417	0.000
y	1.417	8.454	0.000
z	0.000	0.000	5.145

<r²>	69.088
(<r²>)^1/2	8.312