CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-591.497856
Energy at 298.15K	-591.510723
HF Energy	-590.913568
Nuclear repulsion energy	293.700430

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3020	6.52
2	A'	3155	3001	28.83
3	A'	3089	2939	35.15
4	A'	3085	2934	28.80
5	A'	3081	2931	17.09
6	A'	3077	2927	0.62
7	A'	3076	2926	12.39
8	A'	1607	1529	5.07
9	A'	1596	1518	2.02
10	A'	1589	1512	6.27
11	A'	1586	1509	0.85
12	A'	1579	1502	9.51
13	A'	1494	1421	3.07
14	A'	1462	1391	1.55
15	A'	1433	1363	3.30
16	A'	1401	1333	6.98
17	A'	1325	1260	10.37
18	A'	1158	1102	5.05
19	A'	1065	1014	8.71
20	A'	1044	993	2.70
21	A'	994	945	0.18
22	A'	916	871	0.97
23	A'	774	736	1.87
24	A'	721	686	1.85
25	A'	435	414	0.53
26	A'	323	308	0.61
27	A'	243	231	0.00
28	A'	120	114	0.99
29	A"	3164	3010	7.69
30	A"	3159	3005	61.54
31	A"	3144	2991	16.15
32	A"	3122	2970	0.19
33	A"	3111	2960	2.57
34	A"	1603	1525	6.98
35	A"	1572	1496	10.03
36	A"	1398	1330	0.23
37	A"	1378	1310	0.30
38	A"	1301	1238	0.16
39	A"	1150	1094	0.29
40	A"	1046	996	4.85
41	A"	986	938	1.06
42	A"	839	799	0.02
43	A"	767	730	5.47
44	A"	257	245	0.03
45	A"	189	180	0.49
46	A"	136	129	0.02
47	A"	96	92	0.89
48	A"	57	54	0.83

Unscaled Zero Point Vibrational Energy (zpe) 36537.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 34758.4 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 MP2/3-21G*

A	B	C
0.36061	0.03125	0.02956

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.864	-2.142	0.000
C2	-2.204	-0.739	0.000
C3	2.257	2.180	0.000
S4	1.821	0.407	0.000
C5	0.000	0.570	0.000
C6	-0.657	-0.832	0.000
H7	3.348	2.252	0.000
H8	-3.956	-2.060	0.000
H9	-2.558	-2.705	0.888
H10	-2.558	-2.705	-0.888
H11	-2.530	-0.178	0.885
H12	-2.530	-0.178	-0.885
H13	1.868	2.676	0.894
H14	1.868	2.676	-0.894
H15	-0.326	-1.388	-0.887
H16	-0.326	-1.388	0.887
H17	-0.316	1.125	-0.891
H18	-0.316	1.125	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5501	6.7009	5.3340	3.9442	2.5660	7.6088	1.0954	1.0956	1.0956	2.1797	2.1797	6.8112	6.8112	2.7918	2.7918	4.2381	4.2381
C2	1.5501		5.3312	4.1855	2.5635	1.5495	6.3065	2.1945	2.1862	2.1862	1.0976	1.0976	5.3886	5.3886	2.1753	2.1753	2.7993	2.7993
C3	6.7009	5.3312		1.8256	2.7723	4.1913	1.0938	7.5223	6.9165	6.9165	5.4092	5.4092	1.0939	1.0939	4.4932	4.4932	2.9198	2.9198
S4	5.3340	4.1855	1.8256		1.8287	2.7714	2.3943	6.2827	5.4457	5.4457	4.4791	4.4791	2.4385	2.4385	2.9361	2.9361	2.4243	2.4243
C5	3.9442	2.5635	2.7723	1.8287		1.5487	3.7468	4.7509	4.2496	4.2496	2.7829	2.7829	2.9530	2.9530	2.1737	2.1737	1.0964	1.0964
C6	2.5660	1.5495	4.1913	2.7714	1.5487		5.0552	3.5202	2.8124	2.8124	2.1723	2.1723	4.4135	4.4135	1.0972	1.0972	2.1778	2.1778
H7	7.6088	6.3065	1.0938	2.3943	3.7468	5.0552		8.4823	7.7616	7.7616	6.4220	6.4220	1.7810	1.7810	5.2472	5.2472	3.9354	3.9354
H8	1.0954	2.1945	7.5223	6.2827	4.7509	3.5202	8.4823		1.7779	1.7779	2.5220	2.5220	7.5594	7.5594	3.7968	3.7968	4.9189	4.9189
H9	1.0956	2.1862	6.9165	5.4457	4.2496	2.8124	7.7616	1.7779		1.7769	2.5273	3.0875	6.9668	7.1913	3.1411	2.5915	4.7819	4.4384
H10	1.0956	2.1862	6.9165	5.4457	4.2496	2.8124	7.7616	1.7779	1.7769		3.0875	2.5273	7.1913	6.9668	2.5915	3.1411	4.4384	4.7819
H11	2.1797	1.0976	5.4092	4.4791	2.7829	2.1723	6.4220	2.5220	2.5273	3.0875		1.7703	5.2423	5.5361	3.0755	2.5140	3.1237	2.5695
H12	2.1797	1.0976	5.4092	4.4791	2.7829	2.1723	6.4220	2.5220	3.0875	2.5273	1.7703		5.5361	5.2423	2.5140	3.0755	2.5695	3.1237
H13	6.8112	5.3886	1.0939	2.4385	2.9530	4.4135	1.7810	7.5594	6.9668	7.1913	5.2423	5.5361		1.7887	4.9491	4.6176	3.2183	2.6776
H14	6.8112	5.3886	1.0939	2.4385	2.9530	4.4135	1.7810	7.5594	7.1913	6.9668	5.5361	5.2423	1.7887		4.6176	4.9491	2.6776	3.2183
H15	2.7918	2.1753	4.4932	2.9361	2.1737	1.0972	5.2472	3.7968	3.1411	2.5915	3.0755	2.5140	4.9491	4.6176		1.7730	2.5130	3.0782
H16	2.7918	2.1753	4.4932	2.9361	2.1737	1.0972	5.2472	3.7968	2.5915	3.1411	2.5140	3.0755	4.6176	4.9491	1.7730		3.0782	2.5130
H17	4.2381	2.7993	2.9198	2.4243	1.0964	2.1778	3.9354	4.9189	4.7819	4.4384	3.1237	2.5695	3.2183	2.6776	2.5130	3.0782		1.7823
H18	4.2381	2.7993	2.9198	2.4243	1.0964	2.1778	3.9354	4.9189	4.4384	4.7819	2.5695	3.1237	2.6776	3.2183	3.0782	2.5130	1.7823

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	111.756	C1	C2	H11	109.639
C1	C2	H12	109.639	C2	C1	H8	110.929
C2	C1	H9	110.262	C2	C1	H10	110.262
C2	C6	C5	111.668	C2	C6	H15	109.360
C2	C6	H16	109.360	C3	S4	C5	98.692
S4	C3	H7	107.540	S4	C3	H13	110.780
S4	C3	H14	110.780	S4	C5	C6	110.007
S4	C5	H17	109.383	S4	C5	H18	109.383
C5	C6	H15	109.289	C5	C6	H16	109.289
C6	C2	H11	109.106	C6	C2	H12	109.106
C6	C5	H17	109.654	C6	C5	H18	109.654
H7	C3	H13	108.998	H7	C3	H14	108.998
H8	C1	H9	108.472	H8	C1	H10	108.472
H9	C1	H10	108.372	H11	C2	H12	107.497
H13	C3	H14	109.685	H15	C6	H16	107.791
H17	C5	H18	108.738

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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