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	hartrees
Energy at 0K	-554.824110
Energy at 298.15K	-554.835286
HF Energy	-554.824110
Nuclear repulsion energy	244.936693

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'	3272	2954	39.02	86.29	0.70	0.83
2	A'	3256	2938	47.55	102.42	0.75	0.86
3	A'	3245	2929	48.38	76.76	0.74	0.85
4	A'	3189	2879	31.11	262.50	0.01	0.02
5	A'	3180	2870	38.59	40.46	0.06	0.11
6	A'	2884	2603	16.97	114.53	0.36	0.53
7	A'	1645	1484	5.75	0.08	0.14	0.25
8	A'	1631	1472	7.51	10.95	0.75	0.86
9	A'	1616	1459	0.23	27.69	0.75	0.86
10	A'	1570	1417	0.49	0.43	0.16	0.27
11	A'	1542	1392	6.08	1.90	0.72	0.84
12	A'	1370	1236	0.12	1.71	0.68	0.81
13	A'	1315	1187	47.22	6.45	0.51	0.68
14	A'	1158	1046	2.57	8.86	0.75	0.86
15	A'	1022	922	1.79	5.26	0.75	0.86
16	A'	956	863	6.19	14.00	0.75	0.86
17	A'	889	802	3.99	17.95	0.67	0.80
18	A'	636	574	8.30	25.53	0.17	0.29
19	A'	424	382	1.24	0.27	0.62	0.76
20	A'	395	357	0.38	2.16	0.35	0.52
21	A'	322	291	0.31	0.24	0.72	0.83
22	A'	305	275	0.95	0.18	0.75	0.86
23	A"	3271	2953	45.10	81.20	0.75	0.86
24	A"	3264	2947	3.82	10.47	0.75	0.86
25	A"	3239	2923	1.55	9.33	0.75	0.86
26	A"	3175	2866	21.22	1.56	0.75	0.86
27	A"	1632	1473	6.17	11.48	0.75	0.86
28	A"	1614	1456	0.38	27.11	0.75	0.86
29	A"	1607	1451	0.01	0.08	0.75	0.86
30	A"	1542	1392	5.52	2.33	0.75	0.86
31	A"	1352	1221	2.97	1.84	0.75	0.86
32	A"	1142	1031	0.00	5.36	0.75	0.86
33	A"	1055	952	0.01	0.00	0.75	0.86
34	A"	1012	913	0.33	8.52	0.75	0.86
35	A"	430	388	0.49	0.30	0.75	0.86
36	A"	325	294	2.16	0.51	0.75	0.86
37	A"	304	274	0.04	0.13	0.75	0.86
38	A"	271	244	7.67	2.86	0.75	0.86
39	A"	219	198	13.91	3.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.344	-0.007	0.000
S2	-1.502	0.088	0.000
C3	0.835	1.445	0.000
C4	0.835	-0.730	1.258
C5	0.835	-0.730	-1.258
H6	-1.756	-1.215	0.000
H7	1.921	1.463	0.000
H8	0.490	1.978	-0.879
H9	0.490	1.978	0.879
H10	1.922	-0.755	1.271
H11	1.922	-0.755	-1.271
H12	0.493	-0.229	2.156
H13	0.480	-1.756	1.287
H14	0.493	-0.229	-2.156
H15	0.480	-1.756	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8479	1.5330	1.5316	1.5316	2.4226	2.1557	2.1761	2.1761	2.1595	2.1595	2.1722	2.1757	2.1722	2.1757
S2	1.8479		2.7017	2.7769	2.7769	1.3281	3.6880	2.8823	2.8823	3.7477	3.7477	2.9541	2.9975	2.9541	2.9975
C3	1.5330	2.7017		2.5128	2.5128	3.7134	1.0861	1.0847	1.0847	2.7632	2.7632	2.7508	3.4682	2.7508	3.4682
C4	1.5316	2.7769	2.5128		2.5153	2.9206	2.7514	3.4672	2.7563	1.0874	2.7521	1.0837	1.0855	3.4668	2.7667
C5	1.5316	2.7769	2.5128	2.5153		2.9206	2.7514	2.7563	3.4672	2.7521	1.0874	3.4668	2.7667	1.0837	1.0855
H6	2.4226	1.3281	3.7134	2.9206	2.9206		4.5487	4.0014	4.0014	3.9185	3.9185	3.2678	2.6364	3.2678	2.6364
H7	2.1557	3.6880	1.0861	2.7514	2.7514	4.5487		1.7572	1.7572	2.5556	2.5556	3.0899	3.7539	3.0899	3.7539
H8	2.1761	2.8823	1.0847	3.4672	2.7563	4.0014	1.7572		1.7589	3.7605	3.1100	3.7528	4.3169	2.5495	3.7559
H9	2.1761	2.8823	1.0847	2.7563	3.4672	4.0014	1.7572	1.7589		3.1100	3.7605	2.5495	3.7559	3.7528	4.3169
H10	2.1595	3.7477	2.7632	1.0874	2.7521	3.9185	2.5556	3.7605	3.1100		2.5411	1.7609	1.7553	3.7492	3.1023
H11	2.1595	3.7477	2.7632	2.7521	1.0874	3.9185	2.5556	3.1100	3.7605	2.5411		3.7492	3.1023	1.7609	1.7553
H12	2.1722	2.9541	2.7508	1.0837	3.4668	3.2678	3.0899	3.7528	2.5495	1.7609	3.7492		1.7563	4.3113	3.7663
H13	2.1757	2.9975	3.4682	1.0855	2.7667	2.6364	3.7539	4.3169	3.7559	1.7553	3.1023	1.7563		3.7663	2.5748
H14	2.1722	2.9541	2.7508	3.4668	1.0837	3.2678	3.0899	2.5495	3.7528	3.7492	1.7609	4.3113	3.7663		1.7563
H15	2.1757	2.9975	3.4682	2.7667	1.0855	2.6364	3.7539	3.7559	4.3169	3.1023	1.7553	3.7663	2.5748	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	98.087	C1	C3	H7	109.609
C1	C3	H8	111.310	C1	C3	H9	111.310
C1	C4	H10	109.925	C1	C4	H12	111.162
C1	C4	H13	111.330	C1	C5	H11	109.925
C1	C5	H14	111.162	C1	C5	H15	111.330
S2	C1	C3	105.714	S2	C1	C4	110.156
S2	C1	C5	110.156	C3	C1	C4	110.159
C3	C1	C5	110.159	C4	C1	C5	110.400
H7	C3	H8	108.081	H7	C3	H9	108.081
H8	C3	H9	108.337	H10	C4	H12	108.408
H10	C4	H13	107.774	H11	C5	H14	108.408
H11	C5	H15	107.774	H12	C4	H13	108.127
H14	C5	H15	108.127

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

using model chemistry: HF/6-31G**

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	-0.211
2	S	-0.017
3	C	-0.323
4	C	-0.299
5	C	-0.299
6	H	0.039
7	H	0.121
8	H	0.132
9	H	0.132
10	H	0.114
11	H	0.114
12	H	0.133
13	H	0.115
14	H	0.133
15	H	0.115

	x	y	z	Total
	1.709	-0.874	0.000	1.920
CHELPG
AIM
ESP

	x	y	z
x	9.624	0.184	0.000
y	0.184	8.224	0.000
z	0.000	0.000	7.596

<r²>	165.175
(<r²>)^1/2	12.852

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

using model chemistry: HF/6-31G**

States and conformations

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