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	hartrees
Energy at 0K	-487.140666
Energy at 298.15K	-487.144298
HF Energy	-487.140666
Nuclear repulsion energy	92.871587

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'	3484	3083	9.53	93.83	0.27	0.43
2	A'	3345	2960	1.28	42.54	0.61	0.76
3	A'	2985	2642	10.19	58.66	0.28	0.44
4	A'	1732	1533	74.87	8.99	0.17	0.28
5	A'	1453	1286	27.22	5.27	0.09	0.17
6	A'	1330	1177	8.71	20.96	0.73	0.85
7	A'	1055	933	30.96	6.00	0.48	0.65
8	A'	838	742	41.04	4.95	0.28	0.44
9	A'	435	385	12.33	3.00	0.55	0.71
10	A"	1100	974	0.90	0.36	0.75	0.86
11	A"	738	653	42.06	3.50	0.75	0.86
12	A"	431	382	27.75	6.20	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.293	1.010
C2	0.000	0.775
S3	-0.640	-0.868
H4	1.394	2.078
H5	-0.801	1.541
H6	0.592	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.3143	2.6949	1.0734	2.1603	2.5549
C2	1.3143		1.7633	1.9080	1.1079	2.2998
S3	2.6949	1.7633		3.5799	2.4141	1.3612
H4	1.0734	1.9080	3.5799		2.2593	3.6154
H5	2.1603	1.1079	2.4141	2.2593		3.2965
H6	2.5549	2.2998	1.3612	3.6154	3.2965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.556	N1	C2	H5	126.010
C2	N1	H4	105.645	C2	S3	H6	93.902
S3	C2	H5	112.435

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

using model chemistry: B3PW91/STO-3G

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	-0.307
2	C	-0.093
3	S	0.147
4	H	0.151
5	H	0.079
6	H	0.022

	x	y	z	Total
	-1.011	0.515	0.000	1.134
CHELPG
AIM
ESP

	x	y	z
x	3.151	0.897	0.000
y	0.897	3.956	0.000
z	0.000	0.000	0.556

<r²>	66.849
(<r²>)^1/2	8.176