CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-594.683605
Energy at 298.15K	-594.696452
HF Energy	-593.839164
Nuclear repulsion energy	295.672549

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3015	7.84
2	A'	3179	2984	32.39
3	A'	3111	2920	21.75
4	A'	3102	2911	62.83
5	A'	3098	2908	23.11
6	A'	3094	2904	2.25
7	A'	3086	2896	8.50
8	A'	1574	1477	4.50
9	A'	1561	1465	1.32
10	A'	1555	1460	1.66
11	A'	1552	1457	0.08
12	A'	1545	1450	13.25
13	A'	1477	1386	3.32
14	A'	1463	1373	3.37
15	A'	1438	1350	3.60
16	A'	1394	1309	6.80
17	A'	1304	1224	12.36
18	A'	1166	1094	2.37
19	A'	1115	1047	0.92
20	A'	1076	1010	1.04
21	A'	1028	965	6.94
22	A'	935	878	1.18
23	A'	813	763	1.12
24	A'	762	715	1.47
25	A'	435	409	0.48
26	A'	327	307	0.49
27	A'	248	233	0.01
28	A'	121	114	0.96
29	A"	3195	2999	11.47
30	A"	3175	2980	51.35
31	A"	3157	2963	35.70
32	A"	3137	2944	3.95
33	A"	3119	2928	3.40
34	A"	1560	1464	7.11
35	A"	1528	1434	9.10
36	A"	1372	1288	0.28
37	A"	1352	1269	0.39
38	A"	1281	1203	0.09
39	A"	1130	1060	0.69
40	A"	1027	964	3.58
41	A"	963	904	0.87
42	A"	824	773	0.04
43	A"	759	712	3.92
44	A"	256	240	0.02
45	A"	179	168	0.49
46	A"	132	124	0.02
47	A"	96	90	0.74
48	A"	54	51	0.83

Unscaled Zero Point Vibrational Energy (zpe) 36532.2 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 34289.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31G*

A	B	C
0.36572	0.03170	0.02999

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.847	-2.115	0.000
C2	-2.184	-0.737	0.000
C3	2.240	2.163	0.000
S4	1.812	0.402	0.000
C5	0.000	0.557	0.000
C6	-0.656	-0.822	0.000
H7	3.329	2.239	0.000
H8	-3.938	-2.030	0.000
H9	-2.553	-2.689	0.885
H10	-2.553	-2.689	-0.885
H11	-2.515	-0.169	0.879
H12	-2.515	-0.169	-0.879
H13	1.855	2.663	0.892
H14	1.855	2.663	-0.892
H15	-0.322	-1.385	-0.880
H16	-0.322	-1.385	0.880
H17	-0.313	1.121	-0.886
H18	-0.313	1.121	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5286	6.6463	5.2952	3.9041	2.5435	7.5560	1.0944	1.0952	1.0952	2.1605	2.1605	6.7627	6.7627	2.7720	2.7720	4.2036	4.2036
C2	1.5286		5.2897	4.1553	2.5387	1.5301	6.2649	2.1792	2.1747	2.1747	1.0977	1.0977	5.3548	5.3548	2.1596	2.1596	2.7813	2.7813
C3	6.6463	5.2897		1.8124	2.7561	4.1592	1.0919	7.4666	6.8773	6.8773	5.3684	5.3684	1.0929	1.0929	4.4640	4.4640	2.8965	2.8965
S4	5.2952	4.1553	1.8124		1.8186	2.7552	2.3821	6.2434	5.4214	5.4214	4.4523	4.4523	2.4315	2.4315	2.9192	2.9192	2.4121	2.4121
C5	3.9041	2.5387	2.7561	1.8186		1.5273	3.7296	4.7120	4.2235	4.2235	2.7614	2.7614	2.9452	2.9452	2.1566	2.1566	1.0958	1.0958
C6	2.5435	1.5301	4.1592	2.7552	1.5273		5.0250	3.4971	2.8047	2.8047	2.1574	2.1574	4.3877	4.3877	1.0972	1.0972	2.1625	2.1625
H7	7.5560	6.2649	1.0919	2.3821	3.7296	5.0250		8.4282	7.7242	7.7242	6.3814	6.3814	1.7746	1.7746	5.2187	5.2187	3.9116	3.9116
H8	1.0944	2.1792	7.4666	6.2434	4.7120	3.4971	8.4282		1.7707	1.7707	2.5023	2.5023	7.5092	7.5092	3.7775	3.7775	4.8839	4.8839
H9	1.0952	2.1747	6.8773	5.4214	4.2235	2.8047	7.7242	1.7707		1.7695	2.5205	3.0762	6.9340	7.1581	3.1295	2.5844	4.7609	4.4193
H10	1.0952	2.1747	6.8773	5.4214	4.2235	2.8047	7.7242	1.7707	1.7695		3.0762	2.5205	7.1581	6.9340	2.5844	3.1295	4.4193	4.7609
H11	2.1605	1.0977	5.3684	4.4523	2.7614	2.1574	6.3814	2.5023	2.5205	3.0762		1.7577	5.2078	5.5007	3.0636	2.5084	3.1026	2.5517
H12	2.1605	1.0977	5.3684	4.4523	2.7614	2.1574	6.3814	2.5023	3.0762	2.5205	1.7577		5.5007	5.2078	2.5084	3.0636	2.5517	3.1026
H13	6.7627	5.3548	1.0929	2.4315	2.9452	4.3877	1.7746	7.5092	6.9340	7.1581	5.2078	5.5007		1.7846	4.9267	4.5969	3.2007	2.6612
H14	6.7627	5.3548	1.0929	2.4315	2.9452	4.3877	1.7746	7.5092	7.1581	6.9340	5.5007	5.2078	1.7846		4.5969	4.9267	2.6612	3.2007
H15	2.7720	2.1596	4.4640	2.9192	2.1566	1.0972	5.2187	3.7775	3.1295	2.5844	3.0636	2.5084	4.9267	4.5969		1.7600	2.5060	3.0658
H16	2.7720	2.1596	4.4640	2.9192	2.1566	1.0972	5.2187	3.7775	2.5844	3.1295	2.5084	3.0636	4.5969	4.9267	1.7600		3.0658	2.5060
H17	4.2036	2.7813	2.8965	2.4121	1.0958	2.1625	3.9116	4.8839	4.7609	4.4193	3.1026	2.5517	3.2007	2.6612	2.5060	3.0658		1.7721
H18	4.2036	2.7813	2.8965	2.4121	1.0958	2.1625	3.9116	4.8839	4.4193	4.7609	2.5517	3.1026	2.6612	3.2007	3.0658	2.5060	1.7721

picture of Butane, 1-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.517	C1	C2	H11	109.608
C1	C2	H12	109.608	C2	C1	H8	111.286
C2	C1	H9	110.877	C2	C1	H10	110.877
C2	C6	C5	112.268	C2	C6	H15	109.462
C2	C6	H16	109.462	C3	S4	C5	98.761
S4	C3	H7	107.615	S4	C3	H13	111.208
S4	C3	H14	111.208	S4	C5	C6	110.565
S4	C5	H17	109.186	S4	C5	H18	109.186
C5	C6	H15	109.420	C5	C6	H16	109.420
C6	C2	H11	109.267	C6	C2	H12	109.267
C6	C5	H17	109.971	C6	C5	H18	109.971
H7	C3	H13	108.632	H7	C3	H14	108.632
H8	C1	H9	107.937	H8	C1	H10	107.937
H9	C1	H10	107.782	H11	C2	H12	106.385
H13	C3	H14	109.460	H15	C6	H16	106.649
H17	C5	H18	107.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)

using model chemistry: MP3/6-31G*

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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All results from a given calculation for C5H12S (Butane, 1-(methylthio)-)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)