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	hartrees
Energy at 0K	-555.839819
Energy at 298.15K	-555.831691
HF Energy	-554.805260
Nuclear repulsion energy	244.623542

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'	3277	3277	39.29	87.04	0.71	0.83
2	A'	3260	3260	47.10	102.47	0.75	0.86
3	A'	3250	3250	48.59	78.73	0.74	0.85
4	A'	3193	3193	30.49	253.31	0.01	0.02
5	A'	3184	3184	38.46	37.74	0.06	0.12
6	A'	2902	2902	24.59	118.19	0.38	0.55
7	A'	1652	1652	5.74	0.07	0.09	0.17
8	A'	1639	1639	7.46	10.95	0.75	0.86
9	A'	1624	1624	0.22	27.20	0.75	0.86
10	A'	1572	1572	0.43	0.38	0.19	0.32
11	A'	1544	1544	5.80	1.96	0.72	0.84
12	A'	1369	1369	0.10	1.60	0.68	0.81
13	A'	1315	1315	47.48	6.25	0.51	0.68
14	A'	1159	1159	2.77	9.01	0.75	0.86
15	A'	1021	1021	1.82	4.97	0.75	0.86
16	A'	958	958	6.23	14.14	0.75	0.86
17	A'	888	888	4.03	17.69	0.67	0.80
18	A'	635	635	8.25	25.07	0.17	0.28
19	A'	422	422	1.21	0.27	0.62	0.76
20	A'	393	393	0.38	2.11	0.35	0.52
21	A'	324	324	0.21	0.21	0.71	0.83
22	A'	305	305	1.03	0.21	0.75	0.86
23	A"	3276	3276	44.27	82.09	0.75	0.86
24	A"	3269	3269	4.00	10.70	0.75	0.86
25	A"	3243	3243	1.44	9.51	0.75	0.86
26	A"	3179	3179	21.14	1.47	0.75	0.86
27	A"	1640	1640	6.09	11.25	0.75	0.86
28	A"	1621	1621	0.35	26.62	0.75	0.86
29	A"	1615	1615	0.01	0.20	0.75	0.86
30	A"	1544	1544	5.29	2.32	0.75	0.86
31	A"	1351	1351	2.97	1.74	0.75	0.86
32	A"	1141	1141	0.01	5.31	0.75	0.86
33	A"	1054	1054	0.01	0.00	0.75	0.86
34	A"	1010	1010	0.31	8.30	0.75	0.86
35	A"	429	429	0.46	0.31	0.75	0.86
36	A"	324	324	2.30	0.47	0.75	0.86
37	A"	307	307	0.01	0.15	0.75	0.86
38	A"	274	274	7.19	2.77	0.75	0.86
39	A"	223	223	14.61	3.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.344	-0.007	0.000
S2	-1.502	0.089	0.000
C3	0.835	1.447	0.000
C4	0.835	-0.732	1.260
C5	0.835	-0.732	-1.260
H6	-1.755	-1.215	0.000
H7	1.924	1.466	0.000
H8	0.489	1.982	-0.881
H9	0.489	1.982	0.881
H10	1.925	-0.758	1.273
H11	1.925	-0.758	-1.273
H12	0.494	-0.229	2.160
H13	0.479	-1.759	1.291
H14	0.494	-0.229	-2.160
H15	0.479	-1.759	-1.291

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8485	1.5350	1.5339	1.5339	2.4213	2.1601	2.1806	2.1806	2.1641	2.1641	2.1770	2.1804	2.1770	2.1804
S2	1.8485		2.7032	2.7791	2.7791	1.3277	3.6923	2.8856	2.8856	3.7526	3.7526	2.9586	3.0013	2.9586	3.0013
C3	1.5350	2.7032		2.5164	2.5164	3.7138	1.0888	1.0875	1.0875	2.7692	2.7692	2.7553	3.4746	2.7553	3.4746
C4	1.5339	2.7791	2.5164		2.5196	2.9205	2.7567	3.4736	2.7612	1.0901	2.7576	1.0864	1.0882	3.4738	2.7730
C5	1.5339	2.7791	2.5164	2.5196		2.9205	2.7567	2.7612	3.4736	2.7576	1.0901	3.4738	2.7730	1.0864	1.0882
H6	2.4213	1.3277	3.7138	2.9205	2.9205		4.5516	4.0039	4.0039	3.9206	3.9206	3.2707	2.6372	3.2707	2.6372
H7	2.1601	3.6923	1.0888	2.7567	2.7567	4.5516		1.7609	1.7609	2.5621	2.5621	3.0957	3.7622	3.0957	3.7622
H8	2.1806	2.8856	1.0875	3.4736	2.7612	4.0039	1.7609		1.7628	3.7693	3.1174	3.7603	4.3261	2.5540	3.7635
H9	2.1806	2.8856	1.0875	2.7612	3.4736	4.0039	1.7609	1.7628		3.1174	3.7693	2.5540	3.7635	3.7603	4.3261
H10	2.1641	3.7526	2.7692	1.0901	2.7576	3.9206	2.5621	3.7693	3.1174		2.5465	1.7647	1.7589	3.7573	3.1095
H11	2.1641	3.7526	2.7692	2.7576	1.0901	3.9206	2.5621	3.1174	3.7693	2.5465		3.7573	3.1095	1.7647	1.7589
H12	2.1770	2.9586	2.7553	1.0864	3.4738	3.2707	3.0957	3.7603	2.5540	1.7647	3.7573		1.7603	4.3210	3.7756
H13	2.1804	3.0013	3.4746	1.0882	2.7730	2.6372	3.7622	4.3261	3.7635	1.7589	3.1095	1.7603		3.7756	2.5819
H14	2.1770	2.9586	2.7553	3.4738	1.0864	3.2707	3.0957	2.5540	3.7603	3.7573	1.7647	4.3210	3.7756		1.7603
H15	2.1804	3.0013	3.4746	2.7730	1.0882	2.6372	3.7622	3.7635	4.3261	3.1095	1.7589	3.7756	2.5819	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.993	C1	C3	H7	109.657
C1	C3	H8	111.364	C1	C3	H9	111.364
C1	C4	H10	109.979	C1	C4	H12	111.219
C1	C4	H13	111.384	C1	C5	H11	109.979
C1	C5	H14	111.219	C1	C5	H15	111.384
S2	C1	C3	105.681	S2	C1	C4	110.149
S2	C1	C5	110.149	C3	C1	C4	110.164
C3	C1	C5	110.164	C4	C1	C5	110.434
H7	C3	H8	108.020	H7	C3	H9	108.020
H8	C3	H9	108.295	H10	C4	H12	108.346
H10	C4	H13	107.699	H11	C5	H14	108.346
H11	C5	H15	107.699	H12	C4	H13	108.090
H14	C5	H15	108.090

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

using model chemistry: CBS-Q

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

using model chemistry: CBS-Q

States and conformations

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