CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-595.997232
Energy at 298.15K	-596.009816
HF Energy	-595.997232
Nuclear repulsion energy	294.883462

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3030	8.43
2	A'	3104	2995	41.00
3	A'	3035	2929	16.72
4	A'	3032	2926	97.40
5	A'	3029	2923	22.88
6	A'	3023	2917	1.46
7	A'	3016	2910	10.55
8	A'	1523	1469	1.95
9	A'	1509	1457	0.49
10	A'	1498	1445	0.40
11	A'	1495	1443	3.79
12	A'	1489	1437	7.67
13	A'	1417	1368	0.90
14	A'	1387	1339	2.81
15	A'	1357	1309	10.79
16	A'	1327	1281	3.61
17	A'	1238	1195	29.12
18	A'	1120	1081	1.39
19	A'	1061	1024	0.78
20	A'	1025	989	0.74
21	A'	973	939	4.89
22	A'	894	863	0.61
23	A'	761	735	2.72
24	A'	718	693	2.26
25	A'	405	391	0.44
26	A'	304	294	0.63
27	A'	226	218	0.02
28	A'	110	106	0.91
29	A"	3116	3007	11.06
30	A"	3102	2993	70.62
31	A"	3085	2977	36.04
32	A"	3063	2956	1.58
33	A"	3043	2937	4.09
34	A"	1511	1458	4.86
35	A"	1481	1430	5.43
36	A"	1332	1285	0.27
37	A"	1304	1258	0.28
38	A"	1230	1187	0.09
39	A"	1065	1028	0.37
40	A"	970	936	2.64
41	A"	915	883	0.58
42	A"	784	756	0.00
43	A"	731	705	3.63
44	A"	243	235	0.02
45	A"	178	172	0.52
46	A"	127	122	0.02
47	A"	89	86	0.96
48	A"	56	54	0.70

Unscaled Zero Point Vibrational Energy (zpe) 35319.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34083.7 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 TPSSh/6-31G(2df,p)

A	B	C
0.36787	0.03144	0.02977

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.889	-2.073	0.000
C2	-2.205	-0.703	0.000
C3	2.301	2.125	0.000
S4	1.817	0.374	0.000
C5	0.000	0.565	0.000
C6	-0.674	-0.809	0.000
H7	3.392	2.150	0.000
H8	-3.980	-1.971	0.000
H9	-2.607	-2.655	0.884
H10	-2.607	-2.655	-0.884
H11	-2.530	-0.130	0.879
H12	-2.530	-0.130	-0.879
H13	1.932	2.633	0.895
H14	1.932	2.633	-0.895
H15	-0.344	-1.376	-0.880
H16	-0.344	-1.376	0.880
H17	-0.291	1.138	-0.888
H18	-0.291	1.138	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5315	6.6751	5.3047	3.9125	2.5510	7.5693	1.0948	1.0958	1.0958	2.1627	2.1627	6.7965	6.7965	2.7819	2.7819	4.2248	4.2248
C2	1.5315		5.3195	4.1640	2.5436	1.5348	6.2826	2.1811	2.1807	2.1807	1.0982	1.0982	5.3893	5.3893	2.1656	2.1656	2.7999	2.7999
C3	6.6751	5.3195		1.8165	2.7795	4.1775	1.0921	7.4978	6.9076	6.9076	5.4027	5.4027	1.0935	1.0935	4.4744	4.4744	2.9120	2.9120
S4	5.3047	4.1640	1.8165		1.8273	2.7575	2.3740	6.2531	5.4343	5.4343	4.4637	4.4637	2.4328	2.4328	2.9164	2.9164	2.4121	2.4121
C5	3.9125	2.5436	2.7795	1.8273		1.5298	3.7444	4.7190	4.2366	4.2366	2.7668	2.7668	2.9683	2.9683	2.1582	2.1582	1.0960	1.0960
C6	2.5510	1.5348	4.1775	2.7575	1.5298		5.0286	3.5041	2.8160	2.8160	2.1627	2.1627	4.4085	4.4085	1.0974	1.0974	2.1731	2.1731
H7	7.5693	6.2826	1.0921	2.3740	3.7444	5.0286		8.4457	7.7373	7.7373	6.4065	6.4065	1.7798	1.7798	5.2119	5.2119	3.9220	3.9220
H8	1.0948	2.1811	7.4978	6.2531	4.7190	3.5041	8.4457		1.7701	1.7701	2.5029	2.5029	7.5463	7.5463	3.7875	3.7875	4.9049	4.9049
H9	1.0958	2.1807	6.9076	5.4343	4.2366	2.8160	7.7373	1.7701		1.7687	2.5268	3.0809	6.9690	7.1927	3.1417	2.5997	4.7845	4.4442
H10	1.0958	2.1807	6.9076	5.4343	4.2366	2.8160	7.7373	1.7701	1.7687		3.0809	2.5268	7.1927	6.9690	2.5997	3.1417	4.4442	4.7845
H11	2.1627	1.0982	5.4027	4.4637	2.7668	2.1627	6.4065	2.5029	2.5268	3.0809		1.7570	5.2480	5.5397	3.0695	2.5161	3.1207	2.5727
H12	2.1627	1.0982	5.4027	4.4637	2.7668	2.1627	6.4065	2.5029	3.0809	2.5268	1.7570		5.5397	5.2480	2.5161	3.0695	2.5727	3.1207
H13	6.7965	5.3893	1.0935	2.4328	2.9683	4.4085	1.7798	7.5463	6.9690	7.1927	5.2480	5.5397		1.7907	4.9395	4.6096	3.2183	2.6792
H14	6.7965	5.3893	1.0935	2.4328	2.9683	4.4085	1.7798	7.5463	7.1927	6.9690	5.5397	5.2480	1.7907		4.6096	4.9395	2.6792	3.2183
H15	2.7819	2.1656	4.4744	2.9164	2.1582	1.0974	5.2119	3.7875	3.1417	2.5997	3.0695	2.5161	4.9395	4.6096		1.7593	2.5141	3.0731
H16	2.7819	2.1656	4.4744	2.9164	2.1582	1.0974	5.2119	3.7875	2.5997	3.1417	2.5161	3.0695	4.6096	4.9395	1.7593		3.0731	2.5141
H17	4.2248	2.7999	2.9120	2.4121	1.0960	2.1731	3.9220	4.9049	4.7845	4.4442	3.1207	2.5727	3.2183	2.6792	2.5141	3.0731		1.7754
H18	4.2248	2.7999	2.9120	2.4121	1.0960	2.1731	3.9220	4.9049	4.4442	4.7845	2.5727	3.1207	2.6792	3.2183	3.0731	2.5141	1.7754

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	112.602	C1	C2	H11	109.559
C1	C2	H12	109.559	C2	C1	H8	111.214
C2	C1	H9	111.113	C2	C1	H10	111.113
C2	C6	C5	112.203	C2	C6	H15	109.599
C2	C6	H16	109.599	C3	S4	C5	99.424
S4	C3	H7	106.752	S4	C3	H13	110.991
S4	C3	H14	110.991	S4	C5	C6	110.135
S4	C5	H17	108.604	S4	C5	H18	108.604
C5	C6	H15	109.363	C5	C6	H16	109.363
C6	C2	H11	109.331	C6	C2	H12	109.331
C6	C5	H17	110.624	C6	C5	H18	110.624
H7	C3	H13	109.042	H7	C3	H14	109.042
H8	C1	H9	107.813	H8	C1	H10	107.813
H9	C1	H10	107.609	H11	C2	H12	106.259
H13	C3	H14	109.937	H15	C6	H16	106.553
H17	C5	H18	108.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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