CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-594.815313
Energy at 298.15K	-594.828074
HF Energy	-593.912815
Nuclear repulsion energy	296.350265

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3027	8.02
2	A'	3163	3005	31.01
3	A'	3078	2925	17.57
4	A'	3075	2922	86.23
5	A'	3071	2918	20.24
6	A'	3065	2912	0.25
7	A'	3064	2911	9.70
8	A'	1530	1453	5.12
9	A'	1517	1442	0.99
10	A'	1507	1432	0.21
11	A'	1506	1431	0.77
12	A'	1499	1424	11.27
13	A'	1429	1357	3.04
14	A'	1418	1348	3.41
15	A'	1396	1327	4.89
16	A'	1357	1290	9.04
17	A'	1276	1213	13.86
18	A'	1145	1088	2.00
19	A'	1104	1049	0.90
20	A'	1060	1008	0.42
21	A'	1001	951	6.33
22	A'	919	874	0.87
23	A'	809	769	0.95
24	A'	759	721	1.65
25	A'	425	404	0.49
26	A'	323	307	0.42
27	A'	241	229	0.01
28	A'	117	111	0.80
29	A"	3171	3013	10.76
30	A"	3160	3003	50.62
31	A"	3138	2981	38.23
32	A"	3119	2963	0.02
33	A"	3106	2952	2.38
34	A"	1520	1444	7.44
35	A"	1474	1400	8.04
36	A"	1345	1278	0.38
37	A"	1325	1259	0.60
38	A"	1251	1189	0.24
39	A"	1108	1053	2.49
40	A"	1004	954	5.77
41	A"	944	897	0.95
42	A"	815	774	0.35
43	A"	760	722	3.16
44	A"	251	238	0.04
45	A"	166	158	0.47
46	A"	121	115	0.03
47	A"	92	88	0.47
48	A"	48	45	0.84

Unscaled Zero Point Vibrational Energy (zpe) 35976.8 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 34185.1 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 MP2/6-311G**

A	B	C
0.36628	0.03189	0.03016

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.827	-2.129	0.000
C2	-2.176	-0.746	0.000
C3	2.217	2.168	0.000
S4	1.805	0.411	0.000
C5	0.000	0.560	0.000
C6	-0.648	-0.821	0.000
H7	3.306	2.249	0.000
H8	-3.918	-2.056	0.000
H9	-2.525	-2.698	0.885
H10	-2.525	-2.698	-0.885
H11	-2.508	-0.182	0.880
H12	-2.508	-0.182	-0.880
H13	1.832	2.665	0.894
H14	1.832	2.665	-0.894
H15	-0.314	-1.381	-0.882
H16	-0.314	-1.381	0.882
H17	-0.317	1.116	-0.890
H18	-0.317	1.116	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5288	6.6260	5.2819	3.9014	2.5406	7.5348	1.0938	1.0946	1.0946	2.1607	2.1607	6.7444	6.7444	2.7661	2.7661	4.1979	4.1979
C2	1.5288		5.2713	4.1448	2.5374	1.5293	6.2462	2.1800	2.1718	2.1718	1.0970	1.0970	5.3381	5.3381	2.1561	2.1561	2.7773	2.7773
C3	6.6260	5.2713		1.8052	2.7389	4.1410	1.0920	7.4486	6.8519	6.8519	5.3498	5.3498	1.0926	1.0926	4.4477	4.4477	2.8843	2.8843
S4	5.2819	4.1448	1.8052		1.8108	2.7449	2.3733	6.2315	5.4028	5.4028	4.4409	4.4409	2.4253	2.4253	2.9115	2.9115	2.4064	2.4064
C5	3.9014	2.5374	2.7389	1.8108		1.5261	3.7123	4.7111	4.2158	4.2158	2.7593	2.7593	2.9303	2.9303	2.1554	2.1554	1.0960	1.0960
C6	2.5406	1.5293	4.1410	2.7449	1.5261		5.0062	3.4950	2.7975	2.7975	2.1545	2.1545	4.3712	4.3712	1.0969	1.0969	2.1579	2.1579
H7	7.5348	6.2462	1.0920	2.3733	3.7123	5.0062		8.4093	7.6975	7.6975	6.3625	6.3625	1.7733	1.7733	5.2017	5.2017	3.8987	3.8987
H8	1.0938	2.1800	7.4486	6.2315	4.7111	3.4950	8.4093		1.7710	1.7710	2.5053	2.5053	7.4934	7.4934	3.7714	3.7714	4.8808	4.8808
H9	1.0946	2.1718	6.8519	5.4028	4.2158	2.7975	7.6975	1.7710		1.7700	2.5163	3.0738	6.9098	7.1351	3.1216	2.5734	4.7511	4.4072
H10	1.0946	2.1718	6.8519	5.4028	4.2158	2.7975	7.6975	1.7710	1.7700		3.0738	2.5163	7.1351	6.9098	2.5734	3.1216	4.4072	4.7511
H11	2.1607	1.0970	5.3498	4.4409	2.7593	2.1545	6.3625	2.5053	2.5163	3.0738		1.7608	5.1903	5.4851	3.0592	2.5005	3.1012	2.5465
H12	2.1607	1.0970	5.3498	4.4409	2.7593	2.1545	6.3625	2.5053	3.0738	2.5163	1.7608		5.4851	5.1903	2.5005	3.0592	2.5465	3.1012
H13	6.7444	5.3381	1.0926	2.4253	2.9303	4.3712	1.7733	7.4934	6.9098	7.1351	5.1903	5.4851		1.7874	4.9125	4.5803	3.1934	2.6491
H14	6.7444	5.3381	1.0926	2.4253	2.9303	4.3712	1.7733	7.4934	7.1351	6.9098	5.4851	5.1903	1.7874		4.5803	4.9125	2.6491	3.1934
H15	2.7661	2.1561	4.4477	2.9115	2.1554	1.0969	5.2017	3.7714	3.1216	2.5734	3.0592	2.5005	4.9125	4.5803		1.7639	2.4978	3.0623
H16	2.7661	2.1561	4.4477	2.9115	2.1554	1.0969	5.2017	3.7714	2.5734	3.1216	2.5005	3.0592	4.5803	4.9125	1.7639		3.0623	2.4978
H17	4.1979	2.7773	2.8843	2.4064	1.0960	2.1579	3.8987	4.8808	4.7511	4.4072	3.1012	2.5465	3.1934	2.6491	2.4978	3.0623		1.7793
H18	4.1979	2.7773	2.8843	2.4064	1.0960	2.1579	3.8987	4.8808	4.4072	4.7511	2.5465	3.1012	2.6491	3.1934	3.0623	2.4978	1.7793

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	112.361	C1	C2	H11	109.650
C1	C2	H12	109.650	C2	C1	H8	111.371
C2	C1	H9	110.667	C2	C1	H10	110.667
C2	C6	C5	112.295	C2	C6	H15	109.261
C2	C6	H16	109.261	C3	S4	C5	98.474
S4	C3	H7	107.435	S4	C3	H13	111.241
S4	C3	H14	111.241	S4	C5	C6	110.400
S4	C5	H17	109.275	S4	C5	H18	109.275
C5	C6	H15	109.427	C5	C6	H16	109.427
C6	C2	H11	109.134	C6	C2	H12	109.134
C6	C5	H17	109.671	C6	C5	H18	109.671
H7	C3	H13	108.530	H7	C3	H14	108.530
H8	C1	H9	108.050	H8	C1	H10	108.050
H9	C1	H10	107.909	H11	C2	H12	106.751
H13	C3	H14	109.760	H15	C6	H16	107.029
H17	C5	H18	108.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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