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	hartrees
Energy at 0K	-492.850437
Energy at 298.15K	-492.854152
HF Energy	-492.850437
Nuclear repulsion energy	94.372612

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'	3522	3369	7.65	178.10	0.29	0.44
2	A'	3079	2945	22.12	114.10	0.36	0.53
3	A'	2713	2595	2.24	102.10	0.17	0.29
4	A'	1688	1615	195.52	29.84	0.21	0.35
5	A'	1390	1329	21.46	3.23	0.11	0.20
6	A'	1208	1156	27.82	11.16	0.39	0.56
7	A'	938	898	52.07	5.28	0.16	0.27
8	A'	716	685	75.98	5.90	0.05	0.10
9	A'	432	414	17.99	3.38	0.28	0.43
10	A"	1075	1028	2.21	0.22	0.75	0.86
11	A"	739	707	75.80	1.36	0.75	0.86
12	A"	388	372	30.32	0.23	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.054
C2	0.000	0.769
S3	-0.609	-0.880
H4	1.367	2.060
H5	-0.816	1.494
H6	0.603	-1.458

	N1	C2	S3	H4	H5	H6
N1		1.2602	2.6669	1.0161	2.0905	2.5880
C2	1.2602		1.7577	1.8807	1.0920	2.3069
S3	2.6669	1.7577		3.5427	2.3834	1.3431
H4	1.0161	1.8807	3.5427		2.2554	3.6000
H5	2.0905	1.0920	2.3834	2.2554		3.2757
H6	2.5880	2.3069	1.3431	3.6000	3.2757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.346	N1	C2	H5	125.284
C2	N1	H4	110.975	C2	S3	H6	95.206
S3	C2	H5	111.370

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

using model chemistry: wB97X-D/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	-0.502
2	C	-0.051
3	S	-0.176
4	H	0.107
5	H	0.410
6	H	0.212

	x	y	z	Total
	-0.842	1.091	0.000	1.378
CHELPG
AIM
ESP

	x	y	z
x	6.989	1.273	0.000
y	1.273	7.653	0.000
z	0.000	0.000	4.880

<r²>	67.400
(<r²>)^1/2	8.210