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	hartrees
Energy at 0K	-492.787635
Energy at 298.15K	-492.791346
HF Energy	-492.787635
Nuclear repulsion energy	94.254853

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'	3531	3531	3.62	176.55	0.31	0.48
2	A'	3081	3081	27.93	98.74	0.40	0.57
3	A'	2721	2721	1.14	92.59	0.29	0.45
4	A'	1709	1709	163.52	17.69	0.26	0.41
5	A'	1391	1391	24.77	5.34	0.13	0.24
6	A'	1209	1209	33.25	12.74	0.65	0.79
7	A'	939	939	48.05	4.73	0.52	0.68
8	A'	716	716	72.21	4.84	0.15	0.27
9	A'	429	429	17.88	2.98	0.41	0.58
10	A"	1080	1080	4.57	0.35	0.75	0.86
11	A"	741	741	65.57	4.14	0.75	0.86
12	A"	395	395	35.92	0.26	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.233	1.049
C2	0.000	0.771
S3	-0.611	-0.879
H4	1.367	2.059
H5	-0.823	1.494
H6	0.602	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2636	2.6680	1.0189	2.1035	2.5812
C2	1.2636		1.7602	1.8779	1.0953	2.3055
S3	2.6680	1.7602		3.5421	2.3829	1.3425
H4	1.0189	1.8779	3.5421		2.2618	3.5953
H5	2.1035	1.0953	2.3829	2.2618		3.2747
H6	2.5812	2.3055	1.3425	3.5953	3.2747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.001	N1	C2	H5	126.026
C2	N1	H4	110.265	C2	S3	H6	95.034
S3	C2	H5	110.973

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.422
2	C	0.011
3	S	-0.202
4	H	0.261
5	H	0.151
6	H	0.201

	x	y	z	Total
	-0.649	1.177	0.000	1.344
CHELPG
AIM
ESP

	x	y	z
x	5.831	1.244	0.000
y	1.244	6.593	0.000
z	0.000	0.000	3.303

<r²>	67.144
(<r²>)^1/2	8.194