CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-44.764056
Energy at 298.15K	-44.776492
HF Energy	-44.252860
Nuclear repulsion energy	131.500386

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3046	16.10
2	A'	3067	2993	55.50
3	A'	2986	2914	20.65
4	A'	2984	2912	85.01
5	A'	2972	2901	28.76
6	A'	2964	2893	13.54
7	A'	2958	2887	47.69
8	A'	1538	1501	5.87
9	A'	1521	1485	1.17
10	A'	1512	1476	0.78
11	A'	1501	1465	0.74
12	A'	1494	1458	9.84
13	A'	1448	1413	2.65
14	A'	1415	1381	2.44
15	A'	1402	1368	6.32
16	A'	1372	1340	11.01
17	A'	1294	1263	17.58
18	A'	1128	1101	2.71
19	A'	1082	1056	1.35
20	A'	1028	1004	1.30
21	A'	992	968	6.52
22	A'	894	872	1.10
23	A'	725	708	2.98
24	A'	673	657	1.02
25	A'	405	395	0.66
26	A'	304	297	0.77
27	A'	218	213	0.00
28	A'	108	105	1.13
29	A"	3109	3035	23.00
30	A"	3072	2998	122.41
31	A"	3064	2990	13.16
32	A"	3037	2964	9.47
33	A"	3013	2941	3.94
34	A"	1524	1488	7.27
35	A"	1472	1437	10.49
36	A"	1321	1289	0.51
37	A"	1315	1283	0.44
38	A"	1259	1229	0.01
39	A"	1089	1063	1.06
40	A"	988	964	3.53
41	A"	936	913	0.67
42	A"	807	788	0.25
43	A"	740	722	3.19
44	A"	230	224	0.04
45	A"	115	112	0.18
46	A"	114	111	0.56
47	A"	86	84	0.41
48	A"	34	34	0.76

Unscaled Zero Point Vibrational Energy (zpe) 35215.0 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 34369.9 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/CEP-121G

A	B	C
0.34173	0.02994	0.02828

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.533	-2.993	0.000
C2	-1.495	-1.431	0.000
C3	1.457	3.168	0.000
S4	1.810	1.298	0.000
C5	0.000	0.684	0.000
C6	-0.034	-0.871	0.000
H7	2.433	3.673	0.000
H8	-2.572	-3.366	0.000
H9	-1.024	-3.394	0.894
H10	-1.024	-3.394	-0.894
H11	-2.028	-1.049	0.892
H12	-2.028	-1.049	-0.892
H13	0.898	3.449	0.904
H14	0.898	3.449	-0.904
H15	0.497	-1.250	-0.893
H16	0.497	-1.250	0.893
H17	-0.495	1.082	-0.903
H18	-0.495	1.082	0.903

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5630	6.8487	5.4399	3.9841	2.5986	7.7572	1.1034	1.1043	1.1043	2.1954	2.1954	6.9452	6.9452	2.8210	2.8210	4.3011	4.3011
C2	1.5630		5.4648	4.2860	2.5898	1.5644	6.4406	2.2146	2.2078	2.2078	1.1069	1.1069	5.5099	5.5099	2.1903	2.1903	2.8509	2.8509
C3	6.8487	5.4648		1.9036	2.8799	4.3052	1.0991	7.6763	7.0720	7.0720	5.5433	5.5433	1.0999	1.0999	4.6085	4.6085	2.9965	2.9965
S4	5.4399	4.2860	1.9036		1.9116	2.8467	2.4558	6.3994	5.5536	5.5536	4.5867	4.5867	2.5062	2.5062	3.0022	3.0022	2.4856	2.4856
C5	3.9841	2.5898	2.8799	1.9116		1.5549	3.8544	4.7974	4.2983	4.2983	2.8129	2.8129	3.0449	3.0449	2.1873	2.1873	1.1038	1.1038
C6	2.5986	1.5644	4.3052	2.8467	1.5549		5.1705	3.5589	2.8541	2.8541	2.1915	2.1915	4.5109	4.5109	1.1061	1.1061	2.1999	2.1999
H7	7.7572	6.4406	1.0991	2.4558	3.8544	5.1705		8.6371	7.9179	7.9179	6.5575	6.5575	1.7960	1.7960	5.3650	5.3650	4.0132	4.0132
H8	1.1034	2.2146	7.6763	6.3994	4.7974	3.5589	8.6371		1.7878	1.7878	2.5412	2.5412	7.7009	7.7009	3.8330	3.8330	4.9909	4.9909
H9	1.1043	2.2078	7.0720	5.5536	4.2983	2.8541	7.9179	1.7878		1.7889	2.5503	3.1137	7.1078	7.3319	3.1787	2.6285	4.8518	4.5067
H10	1.1043	2.2078	7.0720	5.5536	4.2983	2.8541	7.9179	1.7878	1.7889		3.1137	2.5503	7.3319	7.1078	2.6285	3.1787	4.5067	4.8518
H11	2.1954	1.1069	5.5433	4.5867	2.8129	2.1915	6.5575	2.5412	2.5503	3.1137		1.7839	5.3664	5.6590	3.0986	2.5328	3.1799	2.6251
H12	2.1954	1.1069	5.5433	4.5867	2.8129	2.1915	6.5575	2.5412	3.1137	2.5503	1.7839		5.6590	5.3664	2.5328	3.0986	2.6251	3.1799
H13	6.9452	5.5099	1.0999	2.5062	3.0449	4.5109	1.7960	7.7009	7.1078	7.3319	5.3664	5.6590		1.8085	5.0472	4.7164	3.2879	2.7469
H14	6.9452	5.5099	1.0999	2.5062	3.0449	4.5109	1.7960	7.7009	7.3319	7.1078	5.6590	5.3664	1.8085		4.7164	5.0472	2.7469	3.2879
H15	2.8210	2.1903	4.6085	3.0022	2.1873	1.1061	5.3650	3.8330	3.1787	2.6285	3.0986	2.5328	5.0472	4.7164		1.7862	2.5341	3.1059
H16	2.8210	2.1903	4.6085	3.0022	2.1873	1.1061	5.3650	3.8330	2.6285	3.1787	2.5328	3.0986	4.7164	5.0472	1.7862		3.1059	2.5341
H17	4.3011	2.8509	2.9965	2.4856	1.1038	2.1999	4.0132	4.9909	4.8518	4.5067	3.1799	2.6251	3.2879	2.7469	2.5341	3.1059		1.8052
H18	4.3011	2.8509	2.9965	2.4856	1.1038	2.1999	4.0132	4.9909	4.5067	4.8518	2.6251	3.1799	2.7469	3.2879	3.1059	2.5341	1.8052

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	112.386	C1	C2	H11	109.435
C1	C2	H12	109.435	C2	C1	H8	111.136
C2	C1	H9	110.555	C2	C1	H10	110.555
C2	C6	C5	112.245	C2	C6	H15	108.995
C2	C6	H16	108.995	C3	S4	C5	98.026
S4	C3	H7	106.660	S4	C3	H13	110.227
S4	C3	H14	110.227	S4	C5	C6	109.984
S4	C5	H17	108.015	S4	C5	H18	108.015
C5	C6	H15	109.407	C5	C6	H16	109.407
C6	C2	H11	109.042	C6	C2	H12	109.042
C6	C5	H17	110.521	C6	C5	H18	110.521
H7	C3	H13	109.523	H7	C3	H14	109.523
H8	C1	H9	108.154	H8	C1	H10	108.154
H9	C1	H10	108.184	H11	C2	H12	107.371
H13	C3	H14	110.597	H15	C6	H16	107.684
H17	C5	H18	109.714

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

using model chemistry: MP2/CEP-121G

States and conformations

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