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	hartrees
Energy at 0K	-37.619098
Energy at 298.15K	-37.630117
HF Energy	-37.619098
Nuclear repulsion energy	108.039685

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'	3256	2972	48.93	81.07	0.72	0.84
2	A'	3236	2953	71.58	129.27	0.75	0.86
3	A'	3225	2943	48.49	63.31	0.75	0.86
4	A'	3150	2874	51.15	352.03	0.02	0.03
5	A'	3139	2865	45.90	44.34	0.06	0.11
6	A'	2687	2452	27.84	164.93	0.32	0.49
7	A'	1650	1506	9.53	0.06	0.34	0.51
8	A'	1636	1493	11.41	13.16	0.75	0.86
9	A'	1627	1484	0.90	21.43	0.75	0.86
10	A'	1574	1436	0.99	0.04	0.33	0.49
11	A'	1548	1412	13.98	0.73	0.70	0.82
12	A'	1382	1261	1.43	3.72	0.71	0.83
13	A'	1309	1194	70.40	16.71	0.47	0.64
14	A'	1158	1057	2.07	8.30	0.74	0.85
15	A'	1031	941	1.27	7.38	0.75	0.86
16	A'	899	820	7.29	14.89	0.75	0.86
17	A'	868	792	6.71	22.66	0.66	0.80
18	A'	587	536	18.94	43.58	0.20	0.34
19	A'	416	380	1.69	0.44	0.60	0.75
20	A'	384	351	1.48	5.94	0.36	0.53
21	A'	305	278	1.05	0.54	0.73	0.84
22	A'	289	264	0.89	0.10	0.75	0.85
23	A"	3257	2972	62.35	86.38	0.75	0.86
24	A"	3249	2964	0.34	0.88	0.75	0.86
25	A"	3218	2936	2.27	12.18	0.75	0.86
26	A"	3135	2861	28.58	3.21	0.75	0.86
27	A"	1638	1495	9.26	9.98	0.75	0.86
28	A"	1623	1481	0.54	25.29	0.75	0.86
29	A"	1614	1473	0.04	0.54	0.75	0.86
30	A"	1547	1412	12.92	1.30	0.75	0.86
31	A"	1370	1250	5.54	3.00	0.75	0.86
32	A"	1147	1047	0.02	6.42	0.75	0.86
33	A"	1072	978	0.02	0.00	0.75	0.86
34	A"	1023	934	0.44	9.56	0.75	0.86
35	A"	422	385	0.52	0.39	0.75	0.86
36	A"	311	284	1.78	1.01	0.75	0.86
37	A"	284	259	0.10	0.06	0.75	0.86
38	A"	243	222	7.07	2.93	0.75	0.86
39	A"	194	177	21.40	7.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.381	-0.007	0.000
S2	-1.542	0.092	0.000
C3	0.854	1.461	0.000
C4	0.854	-0.740	1.271
C5	0.854	-0.740	-1.271
H6	-1.809	-1.248	0.000
H7	1.942	1.490	0.000
H8	0.500	1.988	-0.880
H9	0.500	1.988	0.880
H10	1.942	-0.765	1.295
H11	1.942	-0.765	-1.295
H12	0.502	-0.238	2.165
H13	0.495	-1.765	1.294
H14	0.502	-0.238	-2.165
H15	0.495	-1.765	-1.294

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9257	1.5418	1.5414	1.5414	2.5171	2.1624	2.1832	2.1832	2.1657	2.1657	2.1805	2.1858	2.1805	2.1858
S2	1.9257		2.7596	2.8370	2.8370	1.3658	3.7538	2.9221	2.9221	3.8149	3.8149	2.9955	3.0451	2.9955	3.0451
C3	1.5418	2.7596		2.5410	2.5410	3.7982	1.0879	1.0850	1.0850	2.7957	2.7957	2.7741	3.4938	2.7741	3.4938
C4	1.5414	2.8370	2.5410		2.5416	2.9941	2.7875	3.4914	2.7780	1.0888	2.7873	1.0842	1.0863	3.4899	2.7849
C5	1.5414	2.8370	2.5410	2.5416		2.9941	2.7875	2.7780	3.4914	2.7873	1.0888	3.4899	2.7849	1.0842	1.0863
H6	2.5171	1.3658	3.7982	2.9941	2.9941		4.6434	4.0710	4.0710	3.9978	3.9978	3.3235	2.6928	3.3235	2.6928
H7	2.1624	3.7538	1.0879	2.7875	2.7875	4.6434		1.7606	1.7606	2.6007	2.6007	3.1217	3.7895	3.1217	3.7895
H8	2.1832	2.9221	1.0850	3.4914	2.7780	4.0710	1.7606		1.7598	3.7933	3.1354	3.7714	4.3366	2.5698	3.7754
H9	2.1832	2.9221	1.0850	2.7780	3.4914	4.0710	1.7606	1.7598		3.1354	3.7933	2.5698	3.7754	3.7714	4.3366
H10	2.1657	3.8149	2.7957	1.0888	2.7873	3.9978	2.6007	3.7933	3.1354		2.5903	1.7634	1.7588	3.7848	3.1297
H11	2.1657	3.8149	2.7957	2.7873	1.0888	3.9978	2.6007	3.1354	3.7933	2.5903		3.7848	3.1297	1.7634	1.7588
H12	2.1805	2.9955	2.7741	1.0842	3.4899	3.3235	3.1217	3.7714	2.5698	1.7634	3.7848		1.7582	4.3297	3.7806
H13	2.1858	3.0451	3.4938	1.0863	2.7849	2.6928	3.7895	4.3366	3.7754	1.7588	3.1297	1.7582		3.7806	2.5872
H14	2.1805	2.9955	2.7741	3.4899	1.0842	3.3235	3.1217	2.5698	3.7714	3.7848	1.7634	4.3297	3.7806		1.7582
H15	2.1858	3.0451	3.4938	2.7849	1.0863	2.6928	3.7895	3.7754	4.3366	3.1297	1.7588	3.7806	2.5872	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	98.326	C1	C3	H7	109.417
C1	C3	H8	111.237	C1	C3	H9	111.237
C1	C4	H10	109.647	C1	C4	H12	111.096
C1	C4	H13	111.392	C1	C5	H11	109.647
C1	C5	H14	111.096	C1	C5	H15	111.392
S2	C1	C3	104.927	S2	C1	C4	109.321
S2	C1	C5	109.321	C3	C1	C4	111.006
C3	C1	C5	111.006	C4	C1	C5	111.060
H7	C3	H8	108.240	H7	C3	H9	108.240
H8	C3	H9	108.373	H10	C4	H12	108.486
H10	C4	H13	107.916	H11	C5	H14	108.486
H11	C5	H15	107.916	H12	C4	H13	108.200
H14	C5	H15	108.200

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

using model chemistry: HF/CEP-121G

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	-0.129
2	S	-0.006
3	C	-0.460
4	C	-0.428
5	C	-0.428
6	H	0.039
7	H	0.149
8	H	0.170
9	H	0.170
10	H	0.143
11	H	0.143
12	H	0.171
13	H	0.148
14	H	0.171
15	H	0.148

	x	y	z	Total
	2.155	-1.100	0.000	2.419
CHELPG
AIM
ESP

	x	y	z
x	10.861	0.213	0.000
y	0.213	8.821	0.000
z	0.000	0.000	7.988

<r²>	128.213
(<r²>)^1/2	11.323

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

using model chemistry: HF/CEP-121G

States and conformations

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