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	hartrees
Energy at 0K	-492.845411
Energy at 298.15K	-492.849135
HF Energy	-492.845411
Nuclear repulsion energy	94.537274

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'	3532	3532	8.86	165.59	0.31	0.47
2	A'	3070	3070	22.08	108.37	0.37	0.54
3	A'	2727	2727	2.63	95.89	0.19	0.32
4	A'	1690	1690	191.91	29.61	0.23	0.37
5	A'	1391	1391	20.82	3.23	0.08	0.14
6	A'	1206	1206	26.82	10.75	0.47	0.64
7	A'	945	945	53.69	4.60	0.17	0.29
8	A'	721	721	73.99	4.90	0.06	0.11
9	A'	434	434	18.65	3.44	0.29	0.46
10	A"	1075	1075	2.34	0.17	0.75	0.86
11	A"	739	739	77.49	1.44	0.75	0.86
12	A"	396	396	30.24	0.23	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.050
C2	0.000	0.765
S3	-0.609	-0.877
H4	1.367	2.057
H5	-0.815	1.493
H6	0.600	-1.456

	N1	C2	S3	H4	H5	H6
N1		1.2607	2.6626	1.0166	2.0904	2.5840
C2	1.2607		1.7510	1.8816	1.0929	2.3002
S3	2.6626	1.7510		3.5379	2.3786	1.3402
H4	1.0166	1.8816	3.5379		2.2543	3.5963
H5	2.0904	1.0929	2.3786	2.2543		3.2705
H6	2.5840	2.3002	1.3402	3.5963	3.2705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.456	N1	C2	H5	125.132
C2	N1	H4	110.979	C2	S3	H6	95.240
S3	C2	H5	111.412

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.686
2	C	0.354
3	S	-0.195
4	H	0.185
5	H	0.163
6	H	0.179

	x	y	z	Total
	-0.895	1.046	0.000	1.377
CHELPG
AIM
ESP

	x	y	z
x	6.816	1.298	0.000
y	1.298	7.440	0.000
z	0.000	0.000	4.644

<r²>	67.221
(<r²>)^1/2	8.199