CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-206.632135
Energy at 298.15K	-206.644719
HF Energy	-206.137126
Nuclear repulsion energy	228.143050

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3029	26.82
2	A	3127	3012	40.47
3	A	3121	3006	72.77
4	A	3117	3002	50.71
5	A	3109	2994	34.12
6	A	3072	2959	25.01
7	A	3063	2950	26.48
8	A	3041	2929	15.98
9	A	3019	2907	19.30
10	A	3015	2903	64.15
11	A	3011	2900	14.45
12	A	2551	2457	36.74
13	A	1547	1490	9.23
14	A	1544	1487	13.26
15	A	1539	1483	4.24
16	A	1536	1479	7.62
17	A	1521	1465	3.20
18	A	1504	1449	5.07
19	A	1459	1405	6.80
20	A	1455	1402	12.68
21	A	1419	1367	2.57
22	A	1407	1355	2.17
23	A	1369	1319	1.87
24	A	1351	1301	16.10
25	A	1310	1261	0.96
26	A	1262	1216	3.78
27	A	1206	1162	0.74
28	A	1177	1134	3.18
29	A	1108	1067	1.65
30	A	1056	1017	2.85
31	A	1045	1006	0.78
32	A	1006	969	9.50
33	A	949	914	0.11
34	A	905	871	4.20
35	A	880	847	2.56
36	A	825	794	1.46
37	A	772	744	6.82
38	A	705	679	0.96
39	A	461	444	0.19
40	A	389	375	0.08
41	A	379	365	0.65
42	A	264	254	0.05
43	A	227	218	1.04
44	A	201	194	0.62
45	A	194	187	1.35
46	A	120	116	15.52
47	A	84	81	0.67
48	A	14	13	17.48

Unscaled Zero Point Vibrational Energy (zpe) 35291.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 33988.7 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 MP2/LANL2DZ

A	B	C
0.13873	0.04813	0.03869

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.703	1.781	-0.045
H2	-1.754	1.808	-0.382
H3	-0.674	2.060	1.027
H4	-0.135	2.540	-0.614
S5	-2.577	-0.981	-0.423
H6	-3.022	-2.026	0.351
C7	-0.902	-0.733	0.476
H8	-1.104	-0.431	1.519
H9	-0.372	-1.699	0.462
C10	-0.069	0.368	-0.248
H11	-0.052	0.136	-1.333
C12	2.244	-0.871	-0.234
H13	3.287	-0.807	0.126
H14	1.825	-1.830	0.121
H15	2.262	-0.894	-1.340
C16	1.411	0.351	0.268
H17	1.905	1.281	-0.078
H18	1.409	0.377	1.378

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1041	1.1075	1.1057	3.3594	4.4746	2.5747	2.7379	3.5316	1.5617	2.1884	3.9689	4.7585	4.4100	4.1983	2.5706	2.6558	2.9077
H2	1.1041		1.7924	1.7911	2.9090	4.1041	2.8140	3.0079	3.8626	2.2204	2.5686	4.8150	5.7015	5.1275	4.9349	3.5440	3.7094	3.8922
H3	1.1075	1.7924		1.7922	3.8700	4.7607	2.8563	2.5755	3.8133	2.2033	3.1079	4.3242	4.9721	4.7109	4.7909	2.8003	2.9119	2.7010
H4	1.1057	1.7911	1.7922		4.2891	5.4869	3.5337	3.7832	4.3794	2.2038	2.5105	4.1763	4.8437	4.8449	4.2509	2.8212	2.4571	3.3216
S5	3.3594	2.9090	3.8700	4.2891		1.3740	1.9172	2.4990	2.4817	2.8528	2.9070	4.8259	5.8924	4.5154	4.9262	4.2612	5.0329	4.5805
H6	4.4746	4.1041	4.7607	5.4869	1.3740		2.4859	2.7541	2.6720	3.8474	4.0407	5.4225	6.4296	4.8557	5.6623	5.0305	5.9494	5.1441
C7	2.5747	2.8140	2.8563	3.5337	1.9172	2.4859		1.1046	1.1017	1.5583	2.1795	3.2282	4.2045	2.9601	3.6519	2.5630	3.4992	2.7183
H8	2.7379	3.0079	2.5755	3.7832	2.4990	2.7541	1.1046		1.8059	2.1975	3.0923	3.8049	4.6223	3.5336	4.4408	2.9155	3.8126	2.6436
H9	3.5316	3.8626	3.8133	4.3794	2.4817	2.6720	1.1017	1.8059		2.2057	2.5866	2.8308	3.7815	2.2268	3.2914	2.7240	3.7891	2.8850
C10	1.5617	2.2204	2.2033	2.2038	2.8528	3.8474	1.5583	2.1975	2.2057		1.1101	2.6244	3.5757	2.9242	2.8676	1.5679	2.1825	2.1980
H11	2.1884	2.5686	3.1079	2.5105	2.9070	4.0407	2.1795	3.0923	2.5866	1.1101		2.7378	3.7643	3.0825	2.5337	2.1801	2.5924	3.0899
C12	3.9689	4.8150	4.3242	4.1763	4.8259	5.4225	3.2282	3.8049	2.8308	2.6244	2.7378		1.1055	1.1048	1.1060	1.5626	2.1844	2.2039
H13	4.7585	5.7015	4.9721	4.8437	5.8924	6.4296	4.2045	4.6223	3.7815	3.5757	3.7643	1.1055		1.7848	1.7904	2.2096	2.5119	2.5493
H14	4.4100	5.1275	4.7109	4.8449	4.5154	4.8557	2.9601	3.5336	2.2268	2.9242	3.0825	1.1048	1.7848		1.7892	2.2246	3.1179	2.5734
H15	4.1983	4.9349	4.7909	4.2509	4.9262	5.6623	3.6519	4.4408	3.2914	2.8676	2.5337	1.1060	1.7904	1.7892		2.2054	2.5403	3.1200
C16	2.5706	3.5440	2.8003	2.8212	4.2612	5.0305	2.5630	2.9155	2.7240	1.5679	2.1801	1.5626	2.2096	2.2246	2.2054		1.1084	1.1104
H17	2.6558	3.7094	2.9119	2.4571	5.0329	5.9494	3.4992	3.8126	3.7891	2.1825	2.5924	2.1844	2.5119	3.1179	2.5403	1.1084		1.7843
H18	2.9077	3.8922	2.7010	3.3216	4.5805	5.1441	2.7183	2.6436	2.8850	2.1980	3.0899	2.2039	2.5493	2.5734	3.1200	1.1104	1.7843

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.221	C1	C10	H11	108.807
C1	C10	C16	110.452	H2	C1	H3	108.279
H2	C1	H4	108.302	H2	C1	C10	111.657
H3	C1	H4	108.144	H3	C1	C10	110.108
H4	C1	C10	110.252	S5	C7	H8	108.579
S5	C7	H9	107.491	S5	C7	C10	109.909
H6	S5	C7	96.717	C7	C10	H11	108.353
C7	C10	C16	110.136	H8	C7	H9	109.875
H8	C7	C10	110.055	H9	C7	C10	110.869
C10	C16	C12	113.927	C10	C16	H17	108.041
C10	C16	H18	109.111	H11	C10	C16	107.773
C12	C16	H17	108.538	C12	C16	H18	109.920
H13	C12	H14	107.705	H13	C12	H15	108.121
H13	C12	C16	110.650	H14	C12	H15	108.060
H14	C12	C16	111.878	H15	C12	C16	110.294
H17	C16	H18	107.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: MP2/LANL2DZ

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 (1-Butanethiol, 2-methyl-)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)