CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-594.831470
Energy at 298.15K	-594.844480
HF Energy	-593.924817
Nuclear repulsion energy	307.549067

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	3181	3015	17.42
2	A	3174	3008	21.54
3	A	3171	3006	37.34
4	A	3165	3000	34.30
5	A	3159	2994	21.88
6	A	3119	2957	17.44
7	A	3093	2932	26.70
8	A	3080	2919	25.15
9	A	3075	2915	34.18
10	A	3070	2910	2.37
11	A	3064	2904	11.25
12	A	2777	2632	5.80
13	A	1532	1452	7.35
14	A	1524	1445	13.17
15	A	1522	1442	3.50
16	A	1516	1437	1.70
17	A	1501	1423	2.60
18	A	1497	1419	4.16
19	A	1437	1362	1.83
20	A	1435	1361	10.17
21	A	1408	1335	1.55
22	A	1398	1325	2.28
23	A	1345	1275	0.28
24	A	1335	1265	14.27
25	A	1297	1229	5.39
26	A	1256	1191	4.29
27	A	1209	1146	0.49
28	A	1168	1107	3.07
29	A	1116	1058	1.44
30	A	1074	1018	0.64
31	A	1053	998	1.46
32	A	1000	948	3.08
33	A	963	912	1.42
34	A	917	870	3.31
35	A	896	850	0.51
36	A	813	771	0.17
37	A	809	767	5.69
38	A	743	705	0.50
39	A	463	439	0.06
40	A	412	390	0.09
41	A	389	369	1.21
42	A	266	252	0.49
43	A	255	242	0.36
44	A	218	207	0.33
45	A	204	194	1.11
46	A	144	136	19.61
47	A	114	108	0.13
48	A	84	79	2.82

Unscaled Zero Point Vibrational Energy (zpe) 35719.0 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 33858.1 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
0.15355	0.05098	0.04063

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.147	1.873	0.032
H2	-1.169	1.995	-0.320
H3	-0.122	2.020	1.112
H4	0.490	2.618	-0.447
S5	-1.960	-0.456	-0.127
H6	-2.506	-1.244	0.407
C7	-0.531	-0.583	0.362
H8	-0.487	-0.432	1.444
H9	-0.144	-1.573	0.122
C10	0.364	0.470	-0.306
H11	0.337	0.328	-1.386
C12	2.369	-1.058	-0.143
H13	3.396	-1.134	0.213
H14	1.769	-1.824	0.339
H15	2.355	-1.214	-1.220
C16	1.809	0.330	0.188
H17	2.425	1.086	-0.298
H18	1.834	0.474	1.268

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0875	1.0904	1.0907	2.9553	3.9270	2.5074	2.7241	3.4474	1.5311	2.1523	3.8668	4.6508	4.1747	4.1663	2.4961	2.7099	2.7214
H2	1.0875		1.7745	1.7760	2.5826	3.5794	2.7418	3.0768	3.7388	2.1624	2.4863	4.6764	5.5600	4.8626	4.8501	3.4491	3.7068	3.7213
H3	1.0904	1.7745		1.7781	3.3234	4.1035	2.7398	2.5011	3.7274	2.1565	3.0522	4.1540	4.8098	4.3529	4.6942	2.7275	3.0573	2.4974
H4	1.0907	1.7760	1.7781		3.9432	4.9617	3.4555	3.7187	4.2767	2.1562	2.4793	4.1393	4.7914	4.6879	4.3312	2.7158	2.4722	3.0561
S5	2.9553	2.5826	3.3234	3.9432		1.0979	1.5153	2.1536	2.1466	2.5079	2.7345	4.3710	5.4095	3.9990	4.5151	3.8627	4.6513	4.1475
H6	3.9270	3.5794	4.1035	4.9617	1.0979		2.0827	2.4104	2.4011	3.4180	3.7111	4.9095	5.9060	4.3142	5.1256	4.5982	5.4992	4.7460
C7	2.5074	2.7418	2.7398	3.4555	1.5153	2.0827		1.0937	1.0901	1.5349	2.1545	2.9824	3.9688	2.6137	3.3514	2.5181	3.4586	2.7444
H8	2.7241	3.0768	2.5011	3.7187	2.1536	2.4104	1.0937		1.7800	2.1448	3.0447	3.3276	4.1341	2.8725	3.9738	2.7263	3.7178	2.4977
H9	3.4474	3.7388	3.7274	4.2767	2.1466	2.4011	1.0901	1.7800		2.1485	2.4748	2.5796	3.5686	1.9415	2.8595	2.7280	3.7218	3.0688
C10	1.5311	2.1624	2.1565	2.1562	2.5079	3.4180	1.5349	2.1448	2.1485		1.0902	2.5260	3.4691	2.7654	2.7631	1.5331	2.1512	2.1532
H11	2.1523	2.4863	3.0522	2.4793	2.7345	3.7111	2.1545	3.0447	2.4748	1.0902		2.7563	3.7489	3.1074	2.5450	2.1550	2.4735	3.0507
C12	3.8668	4.6764	4.1540	4.1393	4.3710	4.9095	2.9824	3.3276	2.5796	2.5260	2.7563		1.0894	1.0856	1.0889	1.5328	2.1505	2.1509
H13	4.6508	5.5600	4.8098	4.7914	5.4095	5.9060	3.9688	4.1341	3.5686	3.4691	3.7489	1.0894		1.7716	1.7737	2.1595	2.4769	2.4784
H14	4.1747	4.8626	4.3529	4.6879	3.9990	4.3142	2.6137	2.8725	1.9415	2.7654	3.1074	1.0856	1.7716		1.7733	2.1592	3.0500	2.4797
H15	4.1663	4.8501	4.6942	4.3312	4.5151	5.1256	3.3514	3.9738	2.8595	2.7631	2.5450	1.0889	1.7737	1.7733		2.1599	2.4796	3.0523
C16	2.4961	3.4491	2.7275	2.7158	3.8627	4.5982	2.5181	2.7263	2.7280	1.5331	2.1550	1.5328	2.1595	2.1592	2.1599		1.0897	1.0904
H17	2.7099	3.7068	3.0573	2.4722	4.6513	5.4992	3.4586	3.7178	3.7218	2.1512	2.4735	2.1505	2.4769	3.0500	2.4796	1.0897		1.7824
H18	2.7214	3.7213	2.4974	3.0561	4.1475	4.7460	2.7444	2.4977	3.0688	2.1532	3.0507	2.1509	2.4784	2.4797	3.0523	1.0904	1.7824

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	109.736	C1	C10	H11	109.228
C1	C10	C16	109.098	H2	C1	H3	109.127
H2	C1	H4	109.240	H2	C1	C10	110.188
H3	C1	H4	109.215	H3	C1	C10	109.550
H4	C1	C10	109.504	S5	C7	H8	110.224
S5	C7	H9	109.883	S5	C7	C10	110.613
H6	S5	C7	104.556	C7	C10	H11	109.139
C7	C10	C16	110.324	H8	C7	H9	109.201
H8	C7	C10	108.193	H9	C7	C10	108.683
C10	C16	C12	110.956	C10	C16	H17	109.034
C10	C16	H18	109.150	H11	C10	C16	109.297
C12	C16	H17	109.003	C12	C16	H18	108.993
H13	C12	H14	109.074	H13	C12	H15	109.030
H13	C12	C16	109.729	H14	C12	H15	109.276
H14	C12	C16	109.921	H15	C12	C16	109.789
H17	C16	H18	109.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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 (1-Butanethiol, 2-methyl-)

using model chemistry: MP2/TZVP

States and conformations

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