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	hartrees
Energy at 0K	-492.781484
Energy at 298.15K	-492.785173
HF Energy	-492.781484
Nuclear repulsion energy	93.806783

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'	3482	3482	5.70	197.29	0.29	0.44
2	A'	3065	3065	24.33	124.22	0.37	0.54
3	A'	2673	2673	1.64	107.60	0.17	0.28
4	A'	1666	1666	195.26	26.02	0.20	0.34
5	A'	1367	1367	21.04	2.43	0.12	0.21
6	A'	1194	1194	26.79	12.52	0.36	0.53
7	A'	913	913	49.97	6.44	0.15	0.26
8	A'	709	709	72.21	7.21	0.08	0.15
9	A'	420	420	17.70	3.48	0.30	0.46
10	A"	1046	1046	1.72	0.29	0.75	0.86
11	A"	731	731	75.31	1.52	0.75	0.86
12	A"	389	389	29.19	0.12	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.239	1.054
C2	0.000	0.772
S3	-0.615	-0.883
H4	1.373	2.068
H5	-0.824	1.502
H6	0.613	-1.461

	N1	C2	S3	H4	H5	H6
N1		1.2707	2.6808	1.0230	2.1118	2.5919
C2	1.2707		1.7656	1.8877	1.1012	2.3164
S3	2.6808	1.7656		3.5577	2.3943	1.3574
H4	1.0230	1.8877	3.5577		2.2689	3.6102
H5	2.1118	1.1012	2.3943	2.2689		3.2941
H6	2.5919	2.3164	1.3574	3.6102	3.2941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.172	N1	C2	H5	125.681
C2	N1	H4	110.308	C2	S3	H6	94.858
S3	C2	H5	111.147

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

using model chemistry: B3PW91/daug-cc-pVDZ

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	0.042
2	C	0.467
3	S	0.059
4	H	-0.161
5	H	-0.534
6	H	0.127

	x	y	z	Total
	-0.843	1.029	0.000	1.330
CHELPG
AIM
ESP

	x	y	z
x	7.113	1.318	0.000
y	1.318	7.888	0.000
z	0.000	0.000	4.887

<r²>	68.006
(<r²>)^1/2	8.247