CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-44.763126
Energy at 298.15K	-44.775752
HF Energy	-44.249349
Nuclear repulsion energy	139.429813

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	2989	115.37
2	A'	3061	2987	68.80
3	A'	3022	2950	28.30
4	A'	2975	2904	41.60
5	A'	2958	2887	9.88
6	A'	2956	2885	23.58
7	A'	2508	2448	34.66
8	A'	1539	1502	11.26
9	A'	1531	1495	9.78
10	A'	1516	1479	1.09
11	A'	1498	1462	7.34
12	A'	1454	1419	8.13
13	A'	1418	1384	1.60
14	A'	1361	1329	28.28
15	A'	1299	1268	9.46
16	A'	1224	1194	2.06
17	A'	1157	1130	3.43
18	A'	1018	994	0.03
19	A'	982	959	1.77
20	A'	834	814	1.97
21	A'	759	741	2.42
22	A'	723	706	5.89
23	A'	512	500	0.41
24	A'	370	361	0.52
25	A'	246	240	1.29
26	A'	222	217	0.22
27	A'	177	173	2.29
28	A"	3110	3035	23.26
29	A"	3058	2984	24.97
30	A"	3053	2980	14.85
31	A"	3029	2957	17.96
32	A"	2953	2882	45.03
33	A"	1526	1489	1.37
34	A"	1511	1475	1.40
35	A"	1435	1401	9.77
36	A"	1382	1348	3.52
37	A"	1317	1286	0.10
38	A"	1224	1194	3.65
39	A"	1104	1077	0.21
40	A"	991	967	0.55
41	A"	968	945	0.49
42	A"	924	901	0.01
43	A"	775	756	2.48
44	A"	361	352	0.06
45	A"	215	210	0.02
46	A"	122	119	19.93
47	A"	80	78	0.04
48	A"	37	36	11.97

Unscaled Zero Point Vibrational Energy (zpe) 34778.0 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 33943.4 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/CEP-121G

A	B	C
0.19038	0.03802	0.03551

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.330	0.015	0.000
H2	2.152	0.758	0.000
S3	-2.796	1.197	0.000
H4	-3.785	0.219	0.000
C5	-1.298	-0.008	0.000
C6	0.000	0.851	0.000
C7	1.483	-0.858	1.290
C8	1.483	-0.858	-1.290
H9	-1.362	-0.633	0.903
H10	-1.362	-0.633	-0.903
H11	-0.004	1.505	-0.893
H12	-0.004	1.505	0.893
H13	2.495	-1.296	-1.341
H14	2.495	-1.296	1.341
H15	0.756	-1.690	1.299
H16	0.756	-1.690	-1.299
H17	1.325	-0.249	2.198
H18	1.325	-0.249	-2.198

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1088	4.2917	5.1186	2.6278	1.5706	1.5650	1.5650	2.9124	2.9124	2.1899	2.1899	2.2080	2.2080	2.2187	2.2187	2.2138	2.2138
H2	1.1088		4.9679	5.9617	3.5345	2.1544	2.1735	2.1735	3.8864	3.8864	2.4506	2.4506	2.4772	2.4772	3.1034	3.1034	2.5554	2.5554
S3	4.2917	4.9679		1.3903	1.9222	2.8174	4.9188	4.9188	2.4934	2.4934	2.9473	2.9473	6.0008	6.0008	4.7577	4.7577	4.8891	4.8891
H4	5.1186	5.9617	1.3903		2.4972	3.8372	5.5293	5.5293	2.7220	2.7220	4.0918	4.0918	6.5980	6.5980	5.0941	5.0941	5.5821	5.5821
C5	2.6278	3.5345	1.9222	2.4972		1.5563	3.1812	3.1812	1.0999	1.0999	2.1815	2.1815	4.2244	4.2244	2.9555	2.9555	3.4306	3.4306
C6	1.5706	2.1544	2.8174	3.8372	1.5563		2.6044	2.6044	2.2073	2.2073	1.1066	1.1066	3.5544	3.5544	2.9519	2.9519	2.7921	2.7921
C7	1.5650	2.1735	4.9188	5.5293	3.1812	2.6044		2.5800	2.8803	3.5993	3.5437	2.8196	2.8528	1.1043	1.1049	2.8149	1.1048	3.5444
C8	1.5650	2.1735	4.9188	5.5293	3.1812	2.6044	2.5800		3.5993	2.8803	2.8196	3.5437	1.1043	2.8528	2.8149	1.1049	3.5444	1.1048
H9	2.9124	3.8864	2.4934	2.7220	1.0999	2.2073	2.8803	3.5993		1.8056	3.1045	2.5324	4.5116	3.9386	2.4003	3.2330	3.0078	4.1212
H10	2.9124	3.8864	2.4934	2.7220	1.0999	2.2073	3.5993	2.8803	1.8056		2.5324	3.1045	3.9386	4.5116	3.2330	2.4003	4.1212	3.0078
H11	2.1899	2.4506	2.9473	4.0918	2.1815	1.1066	3.5437	2.8196	3.1045	2.5324		1.7858	3.7805	4.3682	3.9480	3.3086	3.7940	2.5581
H12	2.1899	2.4506	2.9473	4.0918	2.1815	1.1066	2.8196	3.5437	2.5324	3.1045	1.7858		4.3682	3.7805	3.3086	3.9480	2.5581	3.7940
H13	2.2080	2.4772	6.0008	6.5980	4.2244	3.5544	2.8528	1.1043	4.5116	3.9386	3.7805	4.3682		2.6817	3.1857	1.7837	3.8718	1.7894
H14	2.2080	2.4772	6.0008	6.5980	4.2244	3.5544	1.1043	2.8528	3.9386	4.5116	4.3682	3.7805	2.6817		1.7837	3.1857	1.7894	3.8718
H15	2.2187	3.1034	4.7577	5.0941	2.9555	2.9519	1.1049	2.8149	2.4003	3.2330	3.9480	3.3086	3.1857	1.7837		2.5980	1.7914	3.8249
H16	2.2187	3.1034	4.7577	5.0941	2.9555	2.9519	2.8149	1.1049	3.2330	2.4003	3.3086	3.9480	1.7837	3.1857	2.5980		3.8249	1.7914
H17	2.2138	2.5554	4.8891	5.5821	3.4306	2.7921	1.1048	3.5444	3.0078	4.1212	3.7940	2.5581	3.8718	1.7894	1.7914	3.8249		4.3961
H18	2.2138	2.5554	4.8891	5.5821	3.4306	2.7921	3.5444	1.1048	4.1212	3.0078	2.5581	3.7940	1.7894	3.8718	3.8249	1.7914	4.3961

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	114.355	C1	C6	H11	108.519
C1	C6	H12	108.519	C1	C7	H14	110.432
C1	C7	H15	111.234	C1	C7	H17	110.857
C1	C8	H13	110.432	C1	C8	H16	111.234
C1	C8	H18	110.857	H2	C1	C6	105.746
H2	C1	C7	107.529	H2	C1	C8	107.529
S3	C5	C6	107.712	S3	C5	H9	108.083
S3	C5	H10	108.083	H4	S3	C5	96.531
C5	C6	H11	108.832	C5	C6	H12	108.832
C6	C1	C7	112.315	C6	C1	C8	112.315
C6	C5	H9	111.243	C6	C5	H10	111.243
C7	C1	C8	111.032	H9	C5	H10	110.334
H11	C6	H12	107.578	H13	C8	H16	107.685
H13	C8	H18	108.192	H14	C7	H15	107.685
H14	C7	H17	108.192	H15	C7	H17	108.323
H16	C8	H18	108.323

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: MP2/CEP-121G

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, 3-methyl-)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)