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	hartrees
Energy at 0K	-492.885435
Energy at 298.15K	-492.889146
HF Energy	-492.885435
Nuclear repulsion energy	94.788443

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'	3516	3516	5.79	195.16	0.30	0.46
2	A'	3074	3074	27.10	123.14	0.36	0.53
3	A'	2710	2710	2.04	100.59	0.22	0.36
4	A'	1689	1689	180.22	23.68	0.21	0.35
5	A'	1385	1385	23.19	3.84	0.07	0.14
6	A'	1196	1196	28.09	10.60	0.53	0.70
7	A'	927	927	54.17	3.92	0.35	0.52
8	A'	719	719	68.86	4.17	0.16	0.27
9	A'	422	422	18.60	3.43	0.38	0.55
10	A"	1069	1069	2.77	0.32	0.75	0.86
11	A"	737	737	73.94	2.05	0.75	0.86
12	A"	407	407	31.71	1.12	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.043
C2	0.000	0.762
S3	-0.610	-0.873
H4	1.369	2.048
H5	-0.814	1.489
H6	0.605	-1.439

	N1	C2	S3	H4	H5	H6
N1		1.2592	2.6542	1.0150	2.0900	2.5584
C2	1.2592		1.7452	1.8777	1.0913	2.2826
S3	2.6542	1.7452		3.5277	2.3706	1.3398
H4	1.0150	1.8777	3.5277		2.2533	3.5693
H5	2.0900	1.0913	2.3706	2.2533		3.2534
H6	2.5584	2.2826	1.3398	3.5693	3.2534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.312	N1	C2	H5	125.389
C2	N1	H4	110.858	C2	S3	H6	94.535
S3	C2	H5	111.298

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

using model chemistry: B1B95/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	-0.318
2	C	0.040
3	S	-0.091
4	H	0.159
5	H	0.084
6	H	0.126

	x	y	z	Total
	-0.838	1.043	0.000	1.338
CHELPG
AIM
ESP

	x	y	z
x	6.387	1.289	0.000
y	1.289	7.125	0.000
z	0.000	0.000	3.685

<r²>	66.750
(<r²>)^1/2	8.170