CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-45.108806
Energy at 298.15K	-45.121766
HF Energy	-44.357698
Nuclear repulsion energy	144.486309

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	3193	3031	17.34
2	A	3192	3030	40.07
3	A	3186	3025	35.75
4	A	3177	3016	40.31
5	A	3173	3013	67.39
6	A	3168	3008	0.13
7	A	3111	2953	34.53
8	A	3096	2940	2.05
9	A	3082	2926	26.59
10	A	3078	2922	34.59
11	A	3076	2920	18.22
12	A	2751	2612	15.13
13	A	1551	1473	4.06
14	A	1532	1454	22.37
15	A	1529	1452	5.60
16	A	1520	1443	3.30
17	A	1513	1437	2.52
18	A	1507	1431	3.16
19	A	1451	1378	8.50
20	A	1442	1369	7.96
21	A	1437	1365	4.16
22	A	1415	1343	0.85
23	A	1369	1299	0.75
24	A	1339	1271	6.18
25	A	1280	1215	25.73
26	A	1230	1168	3.15
27	A	1202	1141	6.93
28	A	1181	1121	0.95
29	A	1116	1059	1.30
30	A	1067	1013	10.80
31	A	1005	954	4.09
32	A	991	941	0.53
33	A	955	907	1.89
34	A	948	900	1.44
35	A	918	872	4.70
36	A	817	776	2.66
37	A	716	680	1.54
38	A	480	456	0.37
39	A	412	391	0.48
40	A	382	363	0.11
41	A	377	358	0.50
42	A	338	321	1.14
43	A	263	249	1.46
44	A	235	223	3.37
45	A	228	216	0.15
46	A	193	183	1.26
47	A	175	167	21.84
48	A	63	60	2.79

Unscaled Zero Point Vibrational Energy (zpe) 35728.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 33920.5 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
0.12098	0.06996	0.04749

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.432	-1.382	0.110
H2	-2.434	-1.452	-0.352
H3	-0.861	-2.281	-0.176
H4	-1.559	-1.392	1.209
C5	1.356	1.414	-0.031
H6	0.803	2.272	0.391
H7	2.381	1.445	0.379
H8	1.419	1.531	-1.127
S9	1.711	-1.348	-0.208
H10	2.853	-0.909	0.372
C11	0.661	0.083	0.328
H12	0.530	0.015	1.425
C13	-0.733	-0.076	-0.335
H14	-0.581	-0.106	-1.432
C15	-1.643	1.130	0.002
H16	-1.717	1.270	1.098
H17	-1.276	2.069	-0.445
H18	-2.661	0.950	-0.386

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1050	1.1023	1.1063	3.9515	4.2929	4.7548	4.2599	3.1596	4.3189	2.5640	2.7446	1.5470	2.1752	2.5235	2.8440	3.4993	2.6824
H2	1.1050		1.7864	1.7899	4.7626	4.9898	5.6668	4.9340	4.1487	5.3633	3.5205	3.7542	2.1880	2.5324	2.7240	3.1659	3.7082	2.4133
H3	1.1023	1.7864		1.7870	4.3113	4.8800	4.9698	4.5422	2.7362	3.9963	2.8554	3.1252	2.2140	2.5272	3.5038	3.8674	4.3780	3.7043
H4	1.1063	1.7899	1.7870		4.2324	4.4359	4.9261	4.7826	3.5644	4.5166	2.8072	2.5283	2.1905	3.0962	2.7974	2.6687	3.8466	3.0402
C5	3.9515	4.7626	4.3113	4.2324		1.1042	1.1044	1.1044	2.7902	2.7929	1.5445	2.1819	2.5839	2.8330	3.0124	3.2769	2.7440	4.0596
H6	4.2929	4.9898	4.8800	4.4359	1.1042		1.7814	1.7978	3.7794	3.7842	2.1948	2.4976	2.8980	3.3003	2.7271	2.8028	2.2500	3.7885
H7	4.7548	5.6668	4.9698	4.9261	1.1044	1.7814		1.7897	2.9314	2.4011	2.1951	2.5625	3.5384	3.8026	4.0537	4.1642	3.8006	5.1240
H8	4.2599	4.9340	4.5422	4.7826	1.1044	1.7978	1.7897		3.0362	3.2029	2.1887	3.0991	2.8001	2.6022	3.2879	3.8538	2.8319	4.1874
S9	3.1596	4.1487	2.7362	3.5644	2.7902	3.7794	2.9314	3.0362		1.3532	1.8536	2.4330	2.7580	2.8801	4.1752	4.5061	4.5450	4.9426
H10	4.3189	5.3633	3.9963	4.5166	2.7929	3.7842	2.4011	3.2029	1.3532		2.4062	2.7128	3.7483	3.9610	4.9502	5.1141	5.1562	5.8680
C11	2.5640	3.5205	2.8554	2.8072	1.5445	2.1948	2.1951	2.1887	1.8536	2.4062		1.1072	1.5513	2.1622	2.5514	2.7667	2.8803	3.5068
H12	2.7446	3.7542	3.1252	2.5283	2.1819	2.4976	2.5625	3.0991	2.4330	2.7128	1.1072		2.1681	3.0681	2.8263	2.5939	3.3133	3.7864
C13	1.5470	2.1880	2.2140	2.1905	2.5839	2.8980	3.5384	2.8001	2.7580	3.7483	1.5513	2.1681		1.1081	1.5481	2.1979	2.2159	2.1849
H14	2.1752	2.5324	2.5272	3.0962	2.8330	3.3003	3.8026	2.6022	2.8801	3.9610	2.1622	3.0681	1.1081		2.1709	3.0954	2.4880	2.5567
C15	2.5235	2.7240	3.5038	2.7974	3.0124	2.7271	4.0537	3.2879	4.1752	4.9502	2.5514	2.8263	1.5481	2.1709		1.1067	1.1028	1.1047
H16	2.8440	3.1659	3.8674	2.6687	3.2769	2.8028	4.1642	3.8538	4.5061	5.1141	2.7667	2.5939	2.1979	3.0954	1.1067		1.7923	1.7874
H17	3.4993	3.7082	4.3780	3.8466	2.7440	2.2500	3.8006	2.8319	4.5450	5.1562	2.8803	3.3133	2.2159	2.4880	1.1028	1.7923		1.7818
H18	2.6824	2.4133	3.7043	3.0402	4.0596	3.7885	5.1240	4.1874	4.9426	5.8680	3.5068	3.7864	2.1849	2.5567	1.1047	1.7874	1.7818

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	111.694	C1	C13	H14	108.901
C1	C13	C15	109.242	H2	C1	H3	108.057
H2	C1	H4	108.077	H2	C1	C13	110.072
H3	C1	H4	108.023	H3	C1	C13	112.294
H4	C1	C13	110.191	C5	C11	S9	110.060
C5	C11	H12	109.638	C5	C11	C13	113.161
H6	C5	H7	107.527	H6	C5	H8	108.981
H6	C5	C11	110.828	H7	C5	H8	108.242
H7	C5	C11	110.835	H8	C5	C11	110.337
S9	C11	H12	107.842	S9	C11	C13	107.861
H10	S9	C11	95.981	C11	C13	H14	107.617
C11	C13	C15	110.811	H12	C11	C13	108.117
C13	C15	H16	110.673	C13	C15	H17	112.335
C13	C15	H18	109.770	H14	C13	C15	108.493
H16	C15	H17	108.428	H16	C15	H18	107.850
H17	C15	H18	107.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

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 (2-Butanethiol, 3-methyl-)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)