CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-44.699400
Energy at 298.15K	-44.711838
HF Energy	-44.236662
Nuclear repulsion energy	130.932616

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3068	25.29
2	A'	3127	3022	70.16
3	A'	3048	2946	76.53
4	A'	3043	2941	84.76
5	A'	3041	2939	0.44
6	A'	3033	2931	16.90
7	A'	3024	2922	55.69
8	A'	1535	1483	7.05
9	A'	1523	1471	0.61
10	A'	1520	1469	0.83
11	A'	1503	1452	1.06
12	A'	1496	1446	8.87
13	A'	1452	1403	3.26
14	A'	1428	1380	3.27
15	A'	1402	1355	4.07
16	A'	1382	1336	12.51
17	A'	1309	1264	18.02
18	A'	1136	1098	3.86
19	A'	1089	1052	1.25
20	A'	1036	1001	1.43
21	A'	989	956	8.87
22	A'	904	873	1.60
23	A'	727	702	2.92
24	A'	671	649	0.98
25	A'	407	393	0.61
26	A'	305	295	0.84
27	A'	219	211	0.00
28	A'	109	106	1.22
29	A"	3165	3058	35.80
30	A"	3136	3030	193.07
31	A"	3127	3022	6.82
32	A"	3109	3004	5.04
33	A"	3089	2984	5.56
34	A"	1527	1475	8.15
35	A"	1475	1426	9.59
36	A"	1347	1301	0.15
37	A"	1331	1286	0.47
38	A"	1267	1224	0.18
39	A"	1100	1063	1.34
40	A"	989	955	7.74
41	A"	956	924	0.85
42	A"	824	797	0.39
43	A"	762	736	6.87
44	A"	230	222	0.03
45	A"	124	120	0.17
46	A"	114	111	0.53
47	A"	85	83	0.54
48	A"	45	43	1.01

Unscaled Zero Point Vibrational Energy (zpe) 35717.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34513.3 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-31G

A	B	C
0.33850	0.02979	0.02813

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-3.025	-2.038	0.000
C2	-2.290	-0.649	0.000
C3	2.421	2.145	0.000
S4	1.895	0.311	0.000
C5	0.000	0.574	0.000
C6	-0.728	-0.810	0.000
H7	3.529	2.157	0.000
H8	-4.129	-1.906	0.000
H9	-2.746	-2.629	0.900
H10	-2.746	-2.629	-0.900
H11	-2.599	-0.064	0.897
H12	-2.599	-0.064	-0.897
H13	2.045	2.655	0.910
H14	2.045	2.655	-0.910
H15	-0.421	-1.393	-0.898
H16	-0.421	-1.393	0.898
H17	-0.273	1.156	-0.908
H18	-0.273	1.156	0.908

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5708	6.8673	5.4520	3.9963	2.6049	7.7813	1.1116	1.1122	1.1122	2.2092	2.2092	6.9681	6.9681	2.8292	2.8292	4.3122	4.3122
C2	1.5708		5.4781	4.2942	2.5965	1.5707	6.4605	2.2270	2.2213	2.2213	1.1149	1.1149	5.5264	5.5264	2.2033	2.2033	2.8551	2.8551
C3	6.8673	5.4781		1.9087	2.8866	4.3184	1.1074	7.7018	7.0920	7.0920	5.5582	5.5582	1.1083	1.1083	4.6265	4.6265	3.0105	3.0105
S4	5.4520	4.2942	1.9087		1.9133	2.8522	2.4655	6.4190	5.5664	5.5664	4.5985	4.5985	2.5191	2.5191	3.0122	3.0122	2.4982	2.4982
C5	3.9963	2.5965	2.8866	1.9133		1.5631	3.8677	4.8164	4.3131	4.3131	2.8229	2.8229	3.0563	3.0563	2.2027	2.2027	1.1125	1.1125
C6	2.6049	1.5707	4.3184	2.8522	1.5631		5.1885	3.5734	2.8617	2.8617	2.2053	2.2053	4.5299	4.5299	1.1141	1.1141	2.2123	2.2123
H7	7.7813	6.4605	1.1074	2.4655	3.8677	5.1885		8.6688	7.9423	7.9423	6.5797	6.5797	1.8099	1.8099	5.3862	5.3862	4.0350	4.0350
H8	1.1116	2.2270	7.7018	6.4190	4.8164	3.5734	8.6688		1.8014	1.8014	2.5567	2.5567	7.7297	7.7297	3.8496	3.8496	5.0065	5.0065
H9	1.1122	2.2213	7.0920	5.5664	4.3131	2.8617	7.9423	1.8014		1.7995	2.5684	3.1347	7.1321	7.3580	3.1880	2.6326	4.8684	4.5205
H10	1.1122	2.2213	7.0920	5.5664	4.3131	2.8617	7.9423	1.8014	1.7995		3.1347	2.5684	7.3580	7.1321	2.6326	3.1880	4.5205	4.8684
H11	2.2092	1.1149	5.5582	4.5985	2.8229	2.2053	6.5797	2.5567	2.5684	3.1347		1.7948	5.3819	5.6771	3.1201	2.5517	3.1871	2.6267
H12	2.2092	1.1149	5.5582	4.5985	2.8229	2.2053	6.5797	2.5567	3.1347	2.5684	1.7948		5.6771	5.3819	2.5517	3.1201	2.6267	3.1871
H13	6.9681	5.5264	1.1083	2.5191	3.0563	4.5299	1.8099	7.7297	7.1321	7.3580	5.3819	5.6771		1.8190	5.0730	4.7400	3.3051	2.7608
H14	6.9681	5.5264	1.1083	2.5191	3.0563	4.5299	1.8099	7.7297	7.3580	7.1321	5.6771	5.3819	1.8190		4.7400	5.0730	2.7608	3.3051
H15	2.8292	2.2033	4.6265	3.0122	2.2027	1.1141	5.3862	3.8496	3.1880	2.6326	3.1201	2.5517	5.0730	4.7400		1.7963	2.5534	3.1274
H16	2.8292	2.2033	4.6265	3.0122	2.2027	1.1141	5.3862	3.8496	2.6326	3.1880	2.5517	3.1201	4.7400	5.0730	1.7963		3.1274	2.5534
H17	4.3122	2.8551	3.0105	2.4982	1.1125	2.2123	4.0350	5.0065	4.8684	4.5205	3.1871	2.6267	3.3051	2.7608	2.5534	3.1274		1.8153
H18	4.3122	2.8551	3.0105	2.4982	1.1125	2.2123	4.0350	5.0065	4.5205	4.8684	2.6267	3.1871	2.7608	3.3051	3.1274	2.5534	1.8153

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	112.034	C1	C2	H11	109.519
C1	C2	H12	109.519	C2	C1	H8	111.096
C2	C1	H9	110.613	C2	C1	H10	110.613
C2	C6	C5	111.894	C2	C6	H15	109.118
C2	C6	H16	109.118	C3	S4	C5	98.095
S4	C3	H7	106.619	S4	C3	H13	110.393
S4	C3	H14	110.393	S4	C5	C6	109.849
S4	C5	H17	108.382	S4	C5	H18	108.382
C5	C6	H15	109.581	C5	C6	H16	109.581
C6	C2	H11	109.222	C6	C2	H12	109.222
C6	C5	H17	110.415	C6	C5	H18	110.415
H7	C3	H13	109.536	H7	C3	H14	109.536
H8	C1	H9	108.207	H8	C1	H10	108.207
H9	C1	H10	107.999	H11	C2	H12	107.203
H13	C3	H14	110.291	H15	C6	H16	107.441
H17	C5	H18	109.345

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-31G

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-31G

States and conformations

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