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	hartrees
Energy at 0K	-167.125026
Energy at 298.15K	-167.136078
HF Energy	-167.125026
Nuclear repulsion energy	172.664204

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'	3305	2974	49.22	81.04	0.69	0.82
2	A'	3287	2958	64.51	103.42	0.74	0.85
3	A'	3276	2948	57.49	63.65	0.75	0.86
4	A'	3204	2884	49.67	351.85	0.01	0.02
5	A'	3195	2875	53.53	57.10	0.04	0.08
6	A'	2706	2435	36.16	145.38	0.32	0.48
7	A'	1660	1494	17.55	0.13	0.26	0.42
8	A'	1647	1482	15.86	11.12	0.75	0.86
9	A'	1637	1473	1.00	22.81	0.75	0.86
10	A'	1586	1427	1.37	0.44	0.04	0.09
11	A'	1560	1404	15.41	0.33	0.63	0.78
12	A'	1390	1250	1.34	2.06	0.63	0.77
13	A'	1322	1190	70.81	7.61	0.50	0.67
14	A'	1166	1050	2.86	14.81	0.75	0.85
15	A'	1038	934	2.48	7.55	0.74	0.85
16	A'	916	824	7.49	18.83	0.74	0.85
17	A'	875	787	4.97	19.39	0.63	0.78
18	A'	591	532	16.74	34.11	0.19	0.32
19	A'	423	381	1.64	0.63	0.62	0.77
20	A'	391	351	1.58	7.40	0.42	0.60
21	A'	312	281	1.09	0.53	0.70	0.82
22	A'	296	266	0.85	0.21	0.75	0.86
23	A"	3305	2974	72.03	84.43	0.75	0.86
24	A"	3297	2967	0.54	0.77	0.75	0.86
25	A"	3269	2942	3.61	9.26	0.75	0.86
26	A"	3190	2871	32.29	1.47	0.75	0.86
27	A"	1649	1484	11.12	11.91	0.75	0.86
28	A"	1635	1471	1.81	23.72	0.75	0.86
29	A"	1626	1464	0.03	0.06	0.75	0.86
30	A"	1560	1404	12.34	0.61	0.75	0.86
31	A"	1378	1240	7.66	1.35	0.75	0.86
32	A"	1155	1040	0.04	10.72	0.75	0.86
33	A"	1082	973	0.02	0.00	0.75	0.86
34	A"	1030	927	0.92	8.37	0.75	0.86
35	A"	429	386	0.33	1.51	0.75	0.86
36	A"	317	285	1.71	1.53	0.75	0.86
37	A"	292	263	0.58	0.67	0.75	0.86
38	A"	250	225	10.82	11.03	0.75	0.86
39	A"	213	192	19.82	17.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.376	-0.007	0.000
S2	-1.538	0.090	0.000
C3	0.852	1.455	0.000
C4	0.852	-0.736	1.266
C5	0.852	-0.736	-1.266
H6	-1.809	-1.235	0.000
H7	1.937	1.481	0.000
H8	0.501	1.983	-0.878
H9	0.501	1.983	0.878
H10	1.938	-0.760	1.289
H11	1.938	-0.760	-1.289
H12	0.503	-0.235	2.159
H13	0.496	-1.760	1.292
H14	0.503	-0.235	-2.159
H15	0.496	-1.760	-1.292

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9164	1.5377	1.5368	1.5368	2.5065	2.1568	2.1786	2.1786	2.1604	2.1604	2.1752	2.1809	2.1752	2.1809
S2	1.9164		2.7522	2.8283	2.8283	1.3533	3.7430	2.9166	2.9166	3.8034	3.8034	2.9887	3.0380	2.9887	3.0380
C3	1.5377	2.7522		2.5309	2.5309	3.7842	1.0854	1.0831	1.0831	2.7831	2.7831	2.7645	3.4833	2.7645	3.4833
C4	1.5368	2.8283	2.5309		2.5324	2.9889	2.7743	3.4807	2.7693	1.0864	2.7760	1.0823	1.0843	3.4797	2.7783
C5	1.5368	2.8283	2.5309	2.5324		2.9889	2.7743	2.7693	3.4807	2.7760	1.0864	3.4797	2.7783	1.0823	1.0843
H6	2.5065	1.3533	3.7842	2.9889	2.9889		4.6273	4.0573	4.0573	3.9908	3.9908	3.3175	2.6936	3.3175	2.6936
H7	2.1568	3.7430	1.0854	2.7743	2.7743	4.6273		1.7570	1.7570	2.5850	2.5850	3.1092	3.7751	3.1092	3.7751
H8	2.1786	2.9166	1.0831	3.4807	2.7693	4.0573	1.7570		1.7557	3.7794	3.1240	3.7610	4.3265	2.5618	3.7659
H9	2.1786	2.9166	1.0831	2.7693	3.4807	4.0573	1.7570	1.7557		3.1240	3.7794	2.5618	3.7659	3.7610	4.3265
H10	2.1604	3.8034	2.7831	1.0864	2.7760	3.9908	2.5850	3.7794	3.1240		2.5770	1.7593	1.7552	3.7716	3.1207
H11	2.1604	3.8034	2.7831	2.7760	1.0864	3.9908	2.5850	3.1240	3.7794	2.5770		3.7716	3.1207	1.7593	1.7552
H12	2.1752	2.9887	2.7645	1.0823	3.4797	3.3175	3.1092	3.7610	2.5618	1.7593	3.7716		1.7545	4.3189	3.7732
H13	2.1809	3.0380	3.4833	1.0843	2.7783	2.6936	3.7751	4.3265	3.7659	1.7552	3.1207	1.7545		3.7732	2.5837
H14	2.1752	2.9887	2.7645	3.4797	1.0823	3.3175	3.1092	2.5618	3.7610	3.7716	1.7593	4.3189	3.7732		1.7545
H15	2.1809	3.0380	3.4833	2.7783	1.0843	2.6936	3.7751	3.7659	4.3265	3.1207	1.7552	3.7732	2.5837	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	98.635	C1	C3	H7	109.408
C1	C3	H8	111.277	C1	C3	H9	111.277
C1	C4	H10	109.693	C1	C4	H12	111.108
C1	C4	H13	111.450	C1	C5	H11	109.693
C1	C5	H14	111.108	C1	C5	H15	111.450
S2	C1	C3	105.122	S2	C1	C4	109.488
S2	C1	C5	109.488	C3	C1	C4	110.809
C3	C1	C5	110.809	C4	C1	C5	110.953
H7	C3	H8	108.245	H7	C3	H9	108.245
H8	C3	H9	108.290	H10	C4	H12	108.428
H10	C4	H13	107.910	H11	C5	H14	108.428
H11	C5	H15	107.910	H12	C4	H13	108.145
H14	C5	H15	108.145

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: HF/LANL2DZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.124
2	S	-0.032
3	C	-0.521
4	C	-0.505
5	C	-0.505
6	H	0.046
7	H	0.170
8	H	0.195
9	H	0.195
10	H	0.167
11	H	0.167
12	H	0.198
13	H	0.175
14	H	0.198
15	H	0.175

	x	y	z	Total
	2.122	-1.081	0.000	2.381
CHELPG
AIM
ESP

	x	y	z
x	9.998	0.248	0.000
y	0.248	8.097	0.000
z	0.000	0.000	6.654

<r²>	145.071
(<r²>)^1/2	12.045

All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)