CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-206.632657
Energy at 298.15K	-206.645145
HF Energy	-206.140685
Nuclear repulsion energy	211.001011

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3055	14.86
2	A'	3119	3004	51.47
3	A'	3043	2931	25.22
4	A'	3040	2928	84.58
5	A'	3030	2918	19.10
6	A'	3021	2910	10.89
7	A'	3015	2904	44.61
8	A'	1546	1489	8.08
9	A'	1533	1476	1.99
10	A'	1530	1474	0.08
11	A'	1520	1464	5.92
12	A'	1509	1453	4.53
13	A'	1458	1404	4.27
14	A'	1429	1376	3.05
15	A'	1417	1364	1.49
16	A'	1392	1341	11.44
17	A'	1320	1271	9.54
18	A'	1138	1096	4.55
19	A'	1084	1044	1.50
20	A'	1034	996	2.63
21	A'	1003	966	6.98
22	A'	905	871	1.87
23	A'	728	701	1.47
24	A'	670	645	0.54
25	A'	413	397	0.66
26	A'	308	296	0.56
27	A'	225	217	0.00
28	A'	114	109	1.17
29	A"	3162	3045	26.99
30	A"	3121	3006	132.57
31	A"	3116	3001	0.45
32	A"	3090	2976	12.20
33	A"	3069	2956	3.70
34	A"	1540	1483	9.05
35	A"	1501	1446	10.40
36	A"	1346	1296	0.11
37	A"	1335	1286	0.70
38	A"	1276	1229	0.08
39	A"	1114	1073	0.31
40	A"	1006	969	5.98
41	A"	961	926	0.66
42	A"	831	801	0.20
43	A"	774	746	6.34
44	A"	235	226	0.03
45	A"	131	126	0.59
46	A"	117	113	0.06
47	A"	86	83	0.56
48	A"	40	39	0.92

Unscaled Zero Point Vibrational Energy (zpe) 35781.3 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 34461.0 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/LANL2DZ

A	B	C
0.34154	0.03010	0.02842

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.160	-3.057	0.000
C2	-1.275	-1.501	0.000
C3	1.171	3.359	0.000
S4	1.726	1.544	0.000
C5	0.000	0.741	0.000
C6	0.125	-0.808	0.000
H7	2.086	3.971	0.000
H8	-2.160	-3.530	0.000
H9	-0.613	-3.408	0.895
H10	-0.613	-3.408	-0.895
H11	-1.844	-1.172	0.892
H12	-1.844	-1.172	-0.892
H13	0.580	3.579	0.903
H14	0.580	3.579	-0.903
H15	0.693	-1.136	-0.894
H16	0.693	-1.136	0.894
H17	-0.540	1.083	-0.902
H18	-0.540	1.083	0.902

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5610	6.8268	5.4317	3.9714	2.5912	7.7418	1.1053	1.1058	1.1058	2.1957	2.1957	6.9199	6.9199	2.8153	2.8153	4.2831	4.2831
C2	1.5610		5.4403	4.2747	2.5784	1.5621	6.4211	2.2139	2.2080	2.2080	1.1088	1.1088	5.4824	5.4824	2.1915	2.1915	2.8337	2.8337
C3	6.8268	5.4403		1.8981	2.8683	4.2958	1.1009	7.6518	7.0549	7.0549	5.5149	5.5149	1.1013	1.1013	4.6075	4.6075	2.9866	2.9866
S4	5.4317	4.2747	1.8981		1.9038	2.8447	2.4534	6.3907	5.5490	5.5490	4.5736	4.5736	2.5039	2.5039	3.0077	3.0077	2.4823	2.4823
C5	3.9714	2.5784	2.8683	1.9038		1.5534	3.8452	4.7856	4.2879	4.2879	2.8026	2.8026	3.0344	3.0344	2.1907	2.1907	1.1058	1.1058
C6	2.5912	1.5621	4.2958	2.8447	1.5534		5.1650	3.5541	2.8472	2.8472	2.1928	2.1928	4.5015	4.5015	1.1083	1.1083	2.1983	2.1983
H7	7.7418	6.4211	1.1009	2.4534	3.8452	5.1650		8.6190	7.9075	7.9075	6.5336	6.5336	1.7993	1.7993	5.3680	5.3680	4.0061	4.0061
H8	1.1053	2.2139	7.6518	6.3907	4.7856	3.5541	8.6190		1.7907	1.7907	2.5414	2.5414	7.6719	7.6719	3.8298	3.8298	4.9718	4.9718
H9	1.1058	2.2080	7.0549	5.5490	4.2879	2.8472	7.9075	1.7907		1.7899	2.5527	3.1162	7.0877	7.3122	3.1729	2.6207	4.8377	4.4918
H10	1.1058	2.2080	7.0549	5.5490	4.2879	2.8472	7.9075	1.7907	1.7899		3.1162	2.5527	7.3122	7.0877	2.6207	3.1729	4.4918	4.8377
H11	2.1957	1.1088	5.5149	4.5736	2.8026	2.1928	6.5336	2.5414	2.5527	3.1162		1.7849	5.3333	5.6275	3.1031	2.5374	3.1629	2.6048
H12	2.1957	1.1088	5.5149	4.5736	2.8026	2.1928	6.5336	2.5414	3.1162	2.5527	1.7849		5.6275	5.3333	2.5374	3.1031	2.6048	3.1629
H13	6.9199	5.4824	1.1013	2.5039	3.0344	4.5015	1.7993	7.6719	7.0877	7.3122	5.3333	5.6275		1.8062	5.0466	4.7159	3.2772	2.7355
H14	6.9199	5.4824	1.1013	2.5039	3.0344	4.5015	1.7993	7.6719	7.3122	7.0877	5.6275	5.3333	1.8062		4.7159	5.0466	2.7355	3.2772
H15	2.8153	2.1915	4.6075	3.0077	2.1907	1.1083	5.3680	3.8298	3.1729	2.6207	3.1031	2.5374	5.0466	4.7159		1.7874	2.5389	3.1095
H16	2.8153	2.1915	4.6075	3.0077	2.1907	1.1083	5.3680	3.8298	2.6207	3.1729	2.5374	3.1031	4.7159	5.0466	1.7874		3.1095	2.5389
H17	4.2831	2.8337	2.9866	2.4823	1.1058	2.1983	4.0061	4.9718	4.8377	4.4918	3.1629	2.6048	3.2772	2.7355	2.5389	3.1095		1.8034
H18	4.2831	2.8337	2.9866	2.4823	1.1058	2.1983	4.0061	4.9718	4.4918	4.8377	2.6048	3.1629	2.7355	3.2772	3.1095	2.5389	1.8034

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	112.135	C1	C2	H11	109.492
C1	C2	H12	109.492	C2	C1	H8	111.112
C2	C1	H9	110.615	C2	C1	H10	110.615
C2	C6	C5	111.709	C2	C6	H15	109.123
C2	C6	H16	109.123	C3	S4	C5	97.952
S4	C3	H7	106.750	S4	C3	H13	110.350
S4	C3	H14	110.350	S4	C5	C6	110.329
S4	C5	H17	108.200	S4	C5	H18	108.200
C5	C6	H15	109.652	C5	C6	H16	109.652
C6	C2	H11	109.196	C6	C2	H12	109.196
C6	C5	H17	110.394	C6	C5	H18	110.394
H7	C3	H13	109.576	H7	C3	H14	109.576
H8	C1	H9	108.167	H8	C1	H10	108.167
H9	C1	H10	108.057	H11	C2	H12	107.203
H13	C3	H14	110.174	H15	C6	H16	107.484
H17	C5	H18	109.263

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/LANL2DZ

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/LANL2DZ

States and conformations

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