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	hartrees
Energy at 0K	-492.551204
Energy at 298.15K	-492.554851
HF Energy	-492.551204
Nuclear repulsion energy	93.216573

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'	3339	3320	0.26	239.10	0.31	0.48
2	A'	2962	2944	36.73	150.33	0.40	0.57
3	A'	2589	2574	0.33	112.40	0.26	0.41
4	A'	1618	1609	155.06	12.48	0.20	0.33
5	A'	1316	1308	23.78	3.80	0.18	0.30
6	A'	1151	1144	29.43	13.99	0.59	0.74
7	A'	880	875	42.05	6.17	0.42	0.60
8	A'	683	679	63.86	6.41	0.31	0.47
9	A'	409	406	13.92	3.51	0.44	0.61
10	A"	999	993	1.73	0.99	0.75	0.86
11	A"	704	700	62.91	4.07	0.75	0.86
12	A"	415	412	34.12	5.18	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.253	1.048
C2	0.000	0.780
S3	-0.621	-0.885
H4	1.380	2.077
H5	-0.845	1.506
H6	0.629	-1.444

	N1	C2	S3	H4	H5	H6
N1		1.2812	2.6917	1.0370	2.1472	2.5692
C2	1.2812		1.7763	1.8943	1.1142	2.3115
S3	2.6917	1.7763		3.5744	2.4009	1.3699
H4	1.0370	1.8943	3.5744		2.2974	3.6007
H5	2.1472	1.1142	2.4009	2.2974		3.2982
H6	2.5692	2.3115	1.3699	3.6007	3.2982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.545	N1	C2	H5	127.241
C2	N1	H4	109.146	C2	S3	H6	93.662
S3	C2	H5	110.215

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

using model chemistry: PBEPBE/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	-0.148
2	C	-0.071
3	S	-0.031
4	H	0.095
5	H	0.049
6	H	0.107

	x	y	z	Total
	-0.525	1.014	0.000	1.142
CHELPG
AIM
ESP

	x	y	z
x	5.899	1.212	0.000
y	1.212	6.962	0.000
z	0.000	0.000	2.452

<r²>	68.138
(<r²>)^1/2	8.255