CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-594.826667
Energy at 298.15K	-594.839376
HF Energy	-593.926065
Nuclear repulsion energy	296.355252

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3037	7.91
2	A'	3171	3006	31.86
3	A'	3091	2930	21.80
4	A'	3085	2925	81.66
5	A'	3079	2919	22.38
6	A'	3075	2915	1.82
7	A'	3074	2914	7.74
8	A'	1531	1451	5.40
9	A'	1518	1439	1.07
10	A'	1510	1432	0.11
11	A'	1508	1429	2.30
12	A'	1502	1424	8.75
13	A'	1436	1361	2.44
14	A'	1427	1352	3.26
15	A'	1397	1324	5.54
16	A'	1365	1294	8.21
17	A'	1282	1215	14.33
18	A'	1149	1090	1.49
19	A'	1101	1044	0.83
20	A'	1058	1003	0.25
21	A'	1001	949	4.05
22	A'	921	873	0.76
23	A'	797	755	1.30
24	A'	745	706	1.50
25	A'	426	404	0.52
26	A'	322	305	0.47
27	A'	238	226	0.00
28	A'	116	110	0.81
29	A"	3188	3022	11.16
30	A"	3168	3003	54.20
31	A"	3149	2985	33.79
32	A"	3130	2967	0.19
33	A"	3116	2954	2.29
34	A"	1521	1441	7.31
35	A"	1472	1396	7.11
36	A"	1344	1274	0.55
37	A"	1324	1255	0.41
38	A"	1252	1186	0.06
39	A"	1100	1042	0.77
40	A"	993	941	2.24
41	A"	945	896	0.37
42	A"	818	775	0.04
43	A"	766	726	2.10
44	A"	250	237	0.02
45	A"	154	146	0.62
46	A"	120	114	0.00
47	A"	90	85	0.39
48	A"	40	38	0.71

Unscaled Zero Point Vibrational Energy (zpe) 36033.7 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34156.4 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/TZVP

A	B	C
0.36373	0.03192	0.03017

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.296	-2.529	0.000
C2	-1.914	-1.044	0.000
C3	1.757	2.264	0.000
S4	1.516	0.758	0.000
C5	0.000	0.590	0.000
C6	-0.393	-0.892	0.000
H7	2.828	2.474	0.000
H8	-3.382	-2.631	0.000
H9	-1.890	-3.022	0.864
H10	-1.890	-3.022	-0.864
H11	-2.324	-0.579	0.894
H12	-2.324	-0.579	-0.894
H13	1.320	2.734	0.907
H14	1.320	2.734	-0.907
H15	0.016	-1.356	-0.897
H16	0.016	-1.356	0.897
H17	-0.433	1.072	-0.872
H18	-0.433	1.072	0.872

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5332	6.2771	5.0329	3.8726	2.5101	7.1610	1.0904	1.0748	1.0748	2.1453	2.1453	6.4493	6.4493	2.7430	2.7430	4.1466	4.1466
C2	1.5332		4.9421	3.8744	2.5166	1.5288	5.9043	2.1616	2.1590	2.1590	1.0877	1.0877	5.0550	5.0550	2.1509	2.1509	2.7258	2.7258
C3	6.2771	4.9421		1.5259	2.4273	3.8192	1.0906	7.0974	6.4806	6.4806	5.0533	5.0533	1.1113	1.1113	4.1162	4.1162	2.6417	2.6417
S4	5.0329	3.8744	1.5259		1.5251	2.5229	2.1603	5.9555	5.1609	5.1609	4.1625	4.1625	2.1836	2.1836	2.7426	2.7426	2.1577	2.1577
C5	3.8726	2.5166	2.4273	1.5251		1.5331	3.3979	4.6701	4.1673	4.1673	2.7503	2.7503	2.6762	2.6762	2.1426	2.1426	1.0859	1.0859
C6	2.5101	1.5288	3.8192	2.5229	1.5331		4.6586	3.4578	2.7434	2.7434	2.1504	2.1504	4.1115	4.1115	1.0892	1.0892	2.1489	2.1489
H7	7.1610	5.9043	1.0906	2.1603	3.3979	4.6586		8.0384	7.2948	7.2948	6.0542	6.0542	1.7788	1.7788	4.8353	4.8353	3.6546	3.6546
H8	1.0904	2.1616	7.0974	5.9555	4.6701	3.4578	8.0384		1.7675	1.7675	2.4760	2.4760	7.1909	7.1909	3.7379	3.7379	4.8131	4.8131
H9	1.0748	2.1590	6.4806	5.1609	4.1673	2.7434	7.2948	1.7675		1.7286	2.4816	3.0413	6.5909	6.8246	3.0838	2.5318	4.6794	4.3456
H10	1.0748	2.1590	6.4806	5.1609	4.1673	2.7434	7.2948	1.7675	1.7286		3.0413	2.4816	6.8246	6.5909	2.5318	3.0838	4.3456	4.6794
H11	2.1453	1.0877	5.0533	4.1625	2.7503	2.1504	6.0542	2.4760	2.4816	3.0413		1.7883	4.9242	5.2432	3.0468	2.4649	3.0687	2.5099
H12	2.1453	1.0877	5.0533	4.1625	2.7503	2.1504	6.0542	2.4760	3.0413	2.4816	1.7883		5.2432	4.9242	2.4649	3.0468	2.5099	3.0687
H13	6.4493	5.0550	1.1113	2.1836	2.6762	4.1115	1.7788	7.1909	6.5909	6.8246	4.9242	5.2432		1.8138	4.6565	4.2930	2.9996	2.4158
H14	6.4493	5.0550	1.1113	2.1836	2.6762	4.1115	1.7788	7.1909	6.8246	6.5909	5.2432	4.9242	1.8138		4.2930	4.6565	2.4158	2.9996
H15	2.7430	2.1509	4.1162	2.7426	2.1426	1.0892	4.8353	3.7379	3.0838	2.5318	3.0468	2.4649	4.6565	4.2930		1.7935	2.4689	3.0367
H16	2.7430	2.1509	4.1162	2.7426	2.1426	1.0892	4.8353	3.7379	2.5318	3.0838	2.4649	3.0468	4.2930	4.6565	1.7935		3.0367	2.4689
H17	4.1466	2.7258	2.6417	2.1577	1.0859	2.1489	3.6546	4.8131	4.6794	4.3456	3.0687	2.5099	2.9996	2.4158	2.4689	3.0367		1.7432
H18	4.1466	2.7258	2.6417	2.1577	1.0859	2.1489	3.6546	4.8131	4.3456	4.6794	2.5099	3.0687	2.4158	2.9996	3.0367	2.4689	1.7432

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	110.117	C1	C2	H11	108.682
C1	C2	H12	108.682	C2	C1	H8	109.806
C2	C1	H9	110.526	C2	C1	H10	110.526
C2	C6	C5	110.550	C2	C6	H15	109.334
C2	C6	H16	109.334	C3	S4	C5	105.421
S4	C3	H7	110.205	S4	C3	H13	110.807
S4	C3	H14	110.807	S4	C5	C6	111.166
S4	C5	H17	110.326	S4	C5	H18	110.326
C5	C6	H15	108.392	C5	C6	H16	108.392
C6	C2	H11	109.385	C6	C2	H12	109.385
C6	C5	H17	109.071	C6	C5	H18	109.071
H7	C3	H13	107.769	H7	C3	H14	107.769
H8	C1	H9	109.439	H8	C1	H10	109.439
H9	C1	H10	107.055	H11	C2	H12	110.578
H13	C3	H14	109.384	H15	C6	H16	110.830
H17	C5	H18	106.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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