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	hartrees
Energy at 0K	-492.859853
Energy at 298.15K	-492.863537
HF Energy	-492.859853
Nuclear repulsion energy	93.580659

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'	3400	3306	0.26	240.45	0.31	0.48
2	A'	3046	2962	35.43	139.38	0.40	0.57
3	A'	2672	2599	0.30	113.06	0.27	0.43
4	A'	1656	1611	159.74	13.96	0.21	0.35
5	A'	1367	1330	26.96	4.43	0.12	0.21
6	A'	1191	1158	27.63	13.76	0.61	0.76
7	A'	911	885	44.54	5.55	0.48	0.65
8	A'	697	678	67.16	5.73	0.26	0.41
9	A'	412	401	15.50	3.52	0.45	0.62
10	A"	1044	1015	2.14	0.56	0.75	0.86
11	A"	725	705	65.05	3.83	0.75	0.86
12	A"	410	398	36.93	4.94	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.044
C2	0.000	0.780
S3	-0.619	-0.882
H4	1.381	2.066
H5	-0.831	1.507
H6	0.617	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.2748	2.6812	1.0310	2.1294	2.5674
C2	1.2748		1.7731	1.8869	1.1045	2.3089
S3	2.6812	1.7731		3.5619	2.3986	1.3578
H4	1.0310	1.8869	3.5619		2.2812	3.5933
H5	2.1294	1.1045	2.3986	2.2812		3.2884
H6	2.5674	2.3089	1.3578	3.5933	3.2884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.364	N1	C2	H5	126.859
C2	N1	H4	109.380	C2	S3	H6	94.093
S3	C2	H5	110.777

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

using model chemistry: TPSSh/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	-0.185
2	C	-0.040
3	S	-0.046
4	H	0.102
5	H	0.059
6	H	0.110

	x	y	z	Total
	-0.555	1.109	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	5.783	1.199	0.000
y	1.199	6.731	0.000
z	0.000	0.000	2.426

<r²>	67.758
(<r²>)^1/2	8.231