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	hartrees
Energy at 0K	-490.173419
Energy at 298.15K	-490.177168
HF Energy	-490.173419
Nuclear repulsion energy	94.065656

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'	3356	3223	0.06	221.70	0.32	0.48
2	A'	3069	2947	30.95	104.53	0.46	0.63
3	A'	2722	2615	0.54	92.67	0.34	0.50
4	A'	1662	1596	106.32	10.32	0.25	0.40
5	A'	1395	1340	25.95	9.63	0.20	0.33
6	A'	1204	1157	62.90	16.87	0.75	0.85
7	A'	961	923	57.37	5.88	0.69	0.81
8	A'	706	678	81.97	5.65	0.32	0.48
9	A'	435	418	16.22	3.41	0.50	0.66
10	A"	1093	1049	1.31	0.40	0.75	0.86
11	A"	755	725	100.02	5.43	0.75	0.86
12	A"	422	405	46.69	3.01	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.251	1.019
C2	0.000	0.776
S3	-0.625	-0.868
H4	1.471	2.029
H5	-0.820	1.502
H6	0.601	-1.425

	N1	C2	S3	H4	H5	H6
N1		1.2740	2.6611	1.0339	2.1264	2.5284
C2	1.2740		1.7594	1.9322	1.0955	2.2812
S3	2.6611	1.7594		3.5763	2.3789	1.3466
H4	1.0339	1.9322	3.5763		2.3507	3.5615
H5	2.1264	1.0955	2.3789	2.3507		3.2537
H6	2.5284	2.2812	1.3466	3.5615	3.2537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.813	N1	C2	H5	127.476
C2	N1	H4	113.290	C2	S3	H6	93.572
S3	C2	H5	110.711

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

using model chemistry: PBE1PBE/3-21G

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	-0.553
2	C	-0.154
3	S	0.014
4	H	0.287
5	H	0.233
6	H	0.174

	x	y	z	Total
	-0.419	1.465	0.000	1.524
CHELPG
AIM
ESP

	x	y	z
x	5.415	1.235	0.000
y	1.235	5.971	0.000
z	0.000	0.000	2.060

<r²>	67.244
(<r²>)^1/2	8.200