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	-45.176240
Energy at 298.15K	-45.189150
HF Energy	-44.374385
Nuclear repulsion energy	141.866777

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'	3153	3004	77.47
2	A'	3150	3001	56.12
3	A'	3101	2954	26.75
4	A'	3066	2921	34.71
5	A'	3055	2911	14.67
6	A'	3052	2908	9.19
7	A'	2708	2580	9.99
8	A'	1551	1478	14.17
9	A'	1545	1472	7.63
10	A'	1532	1460	0.06
11	A'	1521	1449	9.50
12	A'	1458	1389	8.90
13	A'	1415	1348	3.09
14	A'	1375	1310	18.74
15	A'	1293	1232	11.30
16	A'	1231	1173	1.47
17	A'	1160	1105	2.63
18	A'	1038	989	0.38
19	A'	1006	959	1.27
20	A'	888	847	1.12
21	A'	798	760	2.22
22	A'	783	746	3.25
23	A'	530	505	0.78
24	A'	383	365	0.54
25	A'	269	256	0.61
26	A'	244	233	0.52
27	A'	190	181	2.00
28	A"	3175	3025	13.83
29	A"	3149	3000	24.73
30	A"	3146	2997	5.35
31	A"	3114	2967	14.85
32	A"	3052	2908	35.00
33	A"	1537	1464	1.38
34	A"	1520	1448	1.11
35	A"	1439	1371	12.03
36	A"	1394	1328	0.65
37	A"	1331	1268	0.02
38	A"	1233	1175	3.70
39	A"	1123	1070	0.45
40	A"	1004	957	0.20
41	A"	970	924	0.56
42	A"	932	888	0.06
43	A"	773	737	2.54
44	A"	376	358	0.08
45	A"	241	230	0.13
46	A"	174	165	19.69
47	A"	91	87	0.02
48	A"	42	40	8.41

Unscaled Zero Point Vibrational Energy (zpe) 35654.8 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 33971.9 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
0.19608	0.03992	0.03726

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	1.303	0.017	0.000
H2	2.127	0.746	0.000
S3	-2.719	1.163	0.000
H4	-3.684	0.216	0.000
C5	-1.287	0.006	0.000
C6	0.000	0.846	0.000
C7	1.446	-0.845	1.267
C8	1.446	-0.845	-1.267
H9	-1.337	-0.624	0.892
H10	-1.337	-0.624	-0.892
H11	-0.005	1.499	-0.884
H12	-0.005	1.499	0.884
H13	2.445	-1.294	-1.317
H14	2.445	-1.294	1.317
H15	0.717	-1.664	1.279
H16	0.717	-1.664	-1.279
H17	1.299	-0.244	2.173
H18	1.299	-0.244	-2.173

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1003	4.1826	4.9913	2.5897	1.5446	1.5394	1.5394	2.8598	2.8598	2.1658	2.1658	2.1808	2.1808	2.1918	2.1918	2.1888	2.1888
H2	1.1003		4.8642	5.8353	3.4928	2.1293	2.1452	2.1452	3.8307	3.8307	2.4280	2.4280	2.4487	2.4487	3.0710	3.0710	2.5277	2.5277
S3	4.1826	4.8642		1.3517	1.8412	2.7378	4.7948	4.7948	2.4288	2.4288	2.8742	2.8742	5.8687	5.8687	4.6301	4.6301	4.7802	4.7802
H4	4.9913	5.8353	1.3517		2.4068	3.7378	5.3901	5.3901	2.6477	2.6477	3.9953	3.9953	6.4486	6.4486	4.9543	4.9543	5.4559	5.4559
C5	2.5897	3.4928	1.8412	2.4068		1.5364	3.1304	3.1304	1.0937	1.0937	2.1567	2.1567	4.1655	4.1655	2.9055	2.9055	3.3868	3.3868
C6	1.5446	2.1293	2.7378	3.7378	1.5364		2.5609	2.5609	2.1785	2.1785	1.0990	1.0990	3.5060	3.5060	2.9072	2.9072	2.7567	2.7567
C7	1.5394	2.1452	4.7948	5.3901	3.1304	2.5609		2.5347	2.8172	3.5299	3.4972	2.7838	2.8065	1.0963	1.0963	2.7721	1.0967	3.4956
C8	1.5394	2.1452	4.7948	5.3901	3.1304	2.5609	2.5347		3.5299	2.8172	2.7838	3.4972	1.0963	2.8065	2.7721	1.0963	3.4956	1.0967
H9	2.8598	3.8307	2.4288	2.6477	1.0937	2.1785	2.8172	3.5299		1.7845	3.0719	2.5064	4.4312	3.8647	2.3351	3.1649	2.9553	4.0608
H10	2.8598	3.8307	2.4288	2.6477	1.0937	2.1785	3.5299	2.8172	1.7845		2.5064	3.0719	3.8647	4.4312	3.1649	2.3351	4.0608	2.9553
H11	2.1658	2.4280	2.8742	3.9953	2.1567	1.0990	3.4972	2.7838	3.0719	2.5064		1.7678	3.7408	4.3184	3.8995	3.2688	3.7533	2.5306
H12	2.1658	2.4280	2.8742	3.9953	2.1567	1.0990	2.7838	3.4972	2.5064	3.0719	1.7678		4.3184	3.7408	3.2688	3.8995	2.5306	3.7533
H13	2.1808	2.4487	5.8687	6.4486	4.1655	3.5060	2.8065	1.0963	4.4312	3.8647	3.7408	4.3184		2.6333	3.1399	1.7675	3.8201	1.7744
H14	2.1808	2.4487	5.8687	6.4486	4.1655	3.5060	1.0963	2.8065	3.8647	4.4312	4.3184	3.7408	2.6333		1.7675	3.1399	1.7744	3.8201
H15	2.1918	3.0710	4.6301	4.9543	2.9055	2.9072	1.0963	2.7721	2.3351	3.1649	3.8995	3.2688	3.1399	1.7675		2.5575	1.7758	3.7774
H16	2.1918	3.0710	4.6301	4.9543	2.9055	2.9072	2.7721	1.0963	3.1649	2.3351	3.2688	3.8995	1.7675	3.1399	2.5575		3.7774	1.7758
H17	2.1888	2.5277	4.7802	5.4559	3.3868	2.7567	1.0967	3.4956	2.9553	4.0608	3.7533	2.5306	3.8201	1.7744	1.7758	3.7774		4.3463
H18	2.1888	2.5277	4.7802	5.4559	3.3868	2.7567	3.4956	1.0967	4.0608	2.9553	2.5306	3.7533	1.7744	3.8201	3.7774	1.7758	4.3463

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	114.394	C1	C6	H11	108.853
C1	C6	H12	108.853	C1	C7	H14	110.539
C1	C7	H15	111.414	C1	C7	H17	111.151
C1	C8	H13	110.539	C1	C8	H16	111.414
C1	C8	H18	111.151	H2	C1	C6	106.010
H2	C1	C7	107.552	H2	C1	C8	107.552
S3	C5	C6	107.966	S3	C5	H9	109.026
S3	C5	H10	109.026	H4	S3	C5	96.642
C5	C6	H11	108.703	C5	C6	H12	108.703
C6	C1	C7	112.275	C6	C1	C8	112.275
C6	C5	H9	110.721	C6	C5	H10	110.721
C7	C1	C8	110.831	H9	C5	H10	109.338
H11	C6	H12	107.089	H13	C8	H16	107.435
H13	C8	H18	108.016	H14	C7	H15	107.435
H14	C7	H17	108.016	H15	C7	H17	108.136
H16	C8	H18	108.136

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-)