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	-45.176588
Energy at 298.15K	-45.189273
HF Energy	-44.377282
Nuclear repulsion energy	134.183021

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'	3187	3036	11.42
2	A'	3158	3008	39.99
3	A'	3068	2923	51.46
4	A'	3066	2921	53.10
5	A'	3061	2916	18.99
6	A'	3058	2914	28.90
7	A'	3055	2911	10.86
8	A'	1547	1474	6.21
9	A'	1533	1461	1.54
10	A'	1525	1453	0.25
11	A'	1524	1452	2.35
12	A'	1518	1447	11.47
13	A'	1446	1378	3.43
14	A'	1429	1361	3.11
15	A'	1410	1343	5.96
16	A'	1364	1299	9.48
17	A'	1275	1215	12.94
18	A'	1141	1087	2.30
19	A'	1096	1044	0.90
20	A'	1053	1004	0.41
21	A'	1005	957	5.18
22	A'	913	870	1.21
23	A'	800	762	1.93
24	A'	750	715	2.05
25	A'	424	404	0.61
26	A'	320	305	0.59
27	A'	239	228	0.00
28	A'	117	111	0.93
29	A"	3169	3020	13.52
30	A"	3158	3009	70.22
31	A"	3138	2990	39.38
32	A"	3117	2970	0.21
33	A"	3107	2960	4.28
34	A"	1537	1465	8.39
35	A"	1503	1432	10.44
36	A"	1349	1285	0.57
37	A"	1327	1264	0.51
38	A"	1254	1195	0.03
39	A"	1100	1048	0.94
40	A"	1000	953	2.55
41	A"	938	894	0.64
42	A"	804	766	0.15
43	A"	740	705	3.26
44	A"	248	236	0.03
45	A"	159	151	0.59
46	A"	121	115	0.03
47	A"	92	87	0.51
48	A"	46	44	0.86

Unscaled Zero Point Vibrational Energy (zpe) 35991.4 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 34292.6 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
0.36114	0.03148	0.02977

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	-1.422	-2.969	0.000
C2	-1.421	-1.431	0.000
C3	1.339	3.106	0.000
S4	1.715	1.320	0.000
C5	0.000	0.686	0.000
C6	0.004	-0.849	0.000
H7	2.292	3.640	0.000
H8	-2.443	-3.366	0.000
H9	-0.908	-3.357	0.887
H10	-0.908	-3.357	-0.887
H11	-1.960	-1.062	0.883
H12	-1.960	-1.062	-0.883
H13	0.776	3.387	0.895
H14	0.776	3.387	-0.895
H15	0.544	-1.211	-0.885
H16	0.544	-1.211	0.885
H17	-0.521	1.060	-0.892
H18	-0.521	1.060	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5385	6.6727	5.3142	3.9223	2.5550	7.5815	1.0955	1.0960	1.0960	2.1691	2.1691	6.7843	6.7843	2.7818	2.7818	4.2233	4.2233
C2	1.5385		5.3095	4.1713	2.5493	1.5384	6.2847	2.1890	2.1816	2.1816	1.0985	1.0985	5.3694	5.3694	2.1657	2.1657	2.7937	2.7937
C3	6.6727	5.3095		1.8245	2.7650	4.1739	1.0932	7.4957	6.8989	6.8989	5.3883	5.3883	1.0943	1.0943	4.4776	4.4776	2.9052	2.9052
S4	5.3142	4.1713	1.8245		1.8285	2.7631	2.3906	6.2652	5.4350	5.4350	4.4681	4.4681	2.4400	2.4400	2.9262	2.9262	2.4214	2.4214
C5	3.9223	2.5493	2.7650	1.8285		1.5353	3.7390	4.7319	4.2375	4.2375	2.7712	2.7712	2.9487	2.9487	2.1631	2.1631	1.0980	1.0980
C6	2.5550	1.5384	4.1739	2.7631	1.5353		5.0389	3.5104	2.8117	2.8117	2.1638	2.1638	4.3974	4.3974	1.0981	1.0981	2.1709	2.1709
H7	7.5815	6.2847	1.0932	2.3906	3.7390	5.0389		8.4565	7.7449	7.7449	6.4013	6.4013	1.7794	1.7794	5.2321	5.2321	3.9204	3.9204
H8	1.0955	2.1890	7.4957	6.2652	4.7319	3.5104	8.4565		1.7732	1.7732	2.5141	2.5141	7.5340	7.5340	3.7881	3.7881	4.9067	4.9067
H9	1.0960	2.1816	6.8989	5.4350	4.2375	2.8117	7.7449	1.7732		1.7733	2.5244	3.0829	6.9503	7.1751	3.1382	2.5905	4.7766	4.4332
H10	1.0960	2.1816	6.8989	5.4350	4.2375	2.8117	7.7449	1.7732	1.7733		3.0829	2.5244	7.1751	6.9503	2.5905	3.1382	4.4332	4.7766
H11	2.1691	1.0985	5.3883	4.4681	2.7712	2.1638	6.4013	2.5141	2.5244	3.0829		1.7660	5.2228	5.5172	3.0688	2.5086	3.1180	2.5638
H12	2.1691	1.0985	5.3883	4.4681	2.7712	2.1638	6.4013	2.5141	3.0829	2.5244	1.7660		5.5172	5.2228	2.5086	3.0688	2.5638	3.1180
H13	6.7843	5.3694	1.0943	2.4400	2.9487	4.3974	1.7794	7.5340	6.9503	7.1751	5.2228	5.5172		1.7904	4.9357	4.6036	3.2076	2.6640
H14	6.7843	5.3694	1.0943	2.4400	2.9487	4.3974	1.7794	7.5340	7.1751	6.9503	5.5172	5.2228	1.7904		4.6036	4.9357	2.6640	3.2076
H15	2.7818	2.1657	4.4776	2.9262	2.1631	1.0981	5.2321	3.7881	3.1382	2.5905	3.0688	2.5086	4.9357	4.6036		1.7694	2.5081	3.0734
H16	2.7818	2.1657	4.4776	2.9262	2.1631	1.0981	5.2321	3.7881	2.5905	3.1382	2.5086	3.0688	4.6036	4.9357	1.7694		3.0734	2.5081
H17	4.2233	2.7937	2.9052	2.4214	1.0980	2.1709	3.9204	4.9067	4.7766	4.4332	3.1180	2.5638	3.2076	2.6640	2.5081	3.0734		1.7830
H18	4.2233	2.7937	2.9052	2.4214	1.0980	2.1709	3.9204	4.9067	4.4332	4.7766	2.5638	3.1180	2.6640	3.2076	3.0734	2.5081	1.7830

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	112.278	C1	C2	H11	109.561
C1	C2	H12	109.561	C2	C1	H8	111.310
C2	C1	H9	110.686	C2	C1	H10	110.686
C2	C6	C5	112.080	C2	C6	H15	109.317
C2	C6	H16	109.317	C3	S4	C5	98.386
S4	C3	H7	107.372	S4	C3	H13	110.940
S4	C3	H14	110.940	S4	C5	C6	110.151
S4	C5	H17	109.104	S4	C5	H18	109.104
C5	C6	H15	109.331	C5	C6	H16	109.331
C6	C2	H11	109.150	C6	C2	H12	109.150
C6	C5	H17	109.943	C6	C5	H18	109.943
H7	C3	H13	108.866	H7	C3	H14	108.866
H8	C1	H9	108.021	H8	C1	H10	108.021
H9	C1	H10	107.993	H11	C2	H12	106.999
H13	C3	H14	109.781	H15	C6	H16	107.348
H17	C5	H18	108.565

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)-)