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	hartrees
Energy at 0K	-492.818031
Energy at 298.15K	-492.821710
HF Energy	-492.818031
Nuclear repulsion energy	94.292063

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'	3488	3488	6.88	196.19	0.28	0.44
2	A'	3050	3050	24.11	123.33	0.37	0.53
3	A'	2682	2682	2.30	105.33	0.17	0.29
4	A'	1666	1666	193.68	26.54	0.21	0.35
5	A'	1374	1374	21.53	2.63	0.12	0.22
6	A'	1191	1191	28.20	11.88	0.36	0.53
7	A'	918	918	53.06	6.18	0.14	0.25
8	A'	707	707	73.27	6.75	0.07	0.14
9	A'	422	422	17.29	3.41	0.30	0.46
10	A"	1055	1055	1.90	0.32	0.75	0.86
11	A"	732	732	75.06	1.49	0.75	0.86
12	A"	391	391	28.49	0.14	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.229	1.055
C2	0.000	0.767
S3	-0.610	-0.880
H4	1.367	2.064
H5	-0.822	1.489
H6	0.607	-1.458

	N1	C2	S3	H4	H5	H6
N1		1.2625	2.6700	1.0179	2.0968	2.5887
C2	1.2625		1.7569	1.8838	1.0941	2.3063
S3	2.6700	1.7569		3.5461	2.3790	1.3471
H4	1.0179	1.8838	3.5461		2.2631	3.6024
H5	2.0968	1.0941	2.3790	2.2631		3.2752
H6	2.5887	2.3063	1.3471	3.6024	3.2752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.497	N1	C2	H5	125.535
C2	N1	H4	110.945	C2	S3	H6	95.060
S3	C2	H5	110.968

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

using model chemistry: B3PW91/daug-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	-0.879
2	C	0.002
3	S	-0.414
4	H	0.224
5	H	0.809
6	H	0.260

	x	y	z	Total
	-0.849	1.014	0.000	1.322
CHELPG
AIM
ESP

	x	y	z
x	7.049	1.312	0.000
y	1.312	7.833	0.000
z	0.000	0.000	4.848

<r²>	67.484
(<r²>)^1/2	8.215