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	hartrees
Energy at 0K	-492.598908
Energy at 298.15K	-492.602553
HF Energy	-492.598908
Nuclear repulsion energy	93.686788

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'	3373	3350	1.25	225.64	0.30	0.47
2	A'	2962	2941	34.46	142.41	0.39	0.57
3	A'	2594	2576	0.80	106.17	0.23	0.37
4	A'	1605	1594	164.87	15.29	0.22	0.36
5	A'	1326	1317	22.39	3.88	0.10	0.18
6	A'	1156	1148	32.85	11.45	0.49	0.66
7	A'	885	879	48.60	5.34	0.29	0.45
8	A'	681	676	67.89	6.51	0.21	0.35
9	A'	409	407	15.27	3.59	0.38	0.55
10	A"	1009	1002	2.16	0.77	0.75	0.86
11	A"	707	702	69.15	3.01	0.75	0.86
12	A"	403	400	30.41	2.02	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.242	1.055
C2	0.000	0.772
S3	-0.616	-0.883
H4	1.375	2.074
H5	-0.834	1.494
H6	0.618	-1.452

	N1	C2	S3	H4	H5	H6
N1		1.2738	2.6849	1.0279	2.1221	2.5833
C2	1.2738		1.7666	1.8932	1.1028	2.3087
S3	2.6849	1.7666		3.5649	2.3871	1.3588
H4	1.0279	1.8932	3.5649		2.2837	3.6063
H5	2.1221	1.1028	2.3871	2.2837		3.2843
H6	2.5833	2.3087	1.3588	3.6063	3.2843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.213	N1	C2	H5	126.337
C2	N1	H4	110.219	C2	S3	H6	94.336
S3	C2	H5	110.450

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

using model chemistry: PBEPBEultrafine/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	-0.235
2	C	-0.025
3	S	-0.059
4	H	0.141
5	H	0.071
6	H	0.106

	x	y	z	Total
	-0.729	0.997	0.000	1.235
CHELPG
AIM
ESP

	x	y	z
x	6.517	1.328	0.000
y	1.328	7.533	0.000
z	0.000	0.000	3.502

<r²>	68.002
(<r²>)^1/2	8.246