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	hartrees
Energy at 0K	-492.854613
Energy at 298.15K	-492.858236
HF Energy	-492.854613
Nuclear repulsion energy	93.402056

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'	3349	3349	0.77	235.42	0.31	0.47
2	A'	2952	2952	36.13	143.78	0.38	0.55
3	A'	2572	2572	0.24	107.49	0.22	0.36
4	A'	1579	1579	169.96	17.57	0.20	0.34
5	A'	1337	1337	23.36	4.17	0.09	0.17
6	A'	1164	1164	33.17	11.94	0.50	0.67
7	A'	897	897	48.40	5.23	0.31	0.48
8	A'	661	661	72.78	6.36	0.20	0.33
9	A'	412	412	13.28	4.37	0.39	0.56
10	A"	1010	1010	2.05	0.64	0.75	0.86
11	A"	705	705	72.27	2.62	0.75	0.86
12	A"	392	392	27.74	1.40	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.241	1.069
C2	0.000	0.774
S3	-0.615	-0.890
H4	1.375	2.088
H5	-0.834	1.492
H6	0.609	-1.472

	N1	C2	S3	H4	H5	H6
N1		1.2757	2.6986	1.0273	2.1176	2.6184
C2	1.2757		1.7738	1.9019	1.1005	2.3268
S3	2.6986	1.7738		3.5814	2.3919	1.3552
H4	1.0273	1.9019	3.5814		2.2880	3.6410
H5	2.1176	1.1005	2.3919	2.2880		3.2963
H6	2.6184	2.3268	1.3552	3.6410	3.2963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.667	N1	C2	H5	125.883
C2	N1	H4	110.886	C2	S3	H6	95.145
S3	C2	H5	110.450

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

using model chemistry: BLYP/Def2TZVPP

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	-0.248
2	C	-0.012
3	S	-0.087
4	H	0.142
5	H	0.087
6	H	0.118

	x	y	z	Total
	-0.866	0.929	0.000	1.270
CHELPG
AIM
ESP

	x	y	z
x	6.692	1.394	0.000
y	1.394	7.683	0.000
z	0.000	0.000	3.783

<r²>	68.662
(<r²>)^1/2	8.286