CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-594.936090
Energy at 298.15K	-594.949094
HF Energy	-593.891765
Nuclear repulsion energy	307.452726

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3009	27.60
2	A	3174	3006	17.18
3	A	3166	2999	33.71
4	A	3163	2996	31.36
5	A	3158	2991	20.46
6	A	3117	2952	17.01
7	A	3089	2926	27.75
8	A	3079	2916	22.93
9	A	3074	2912	32.05
10	A	3069	2906	5.71
11	A	3063	2901	9.80
12	A	2685	2543	11.63
13	A	1551	1469	12.55
14	A	1544	1463	14.64
15	A	1539	1458	7.48
16	A	1534	1453	2.00
17	A	1524	1443	1.62
18	A	1513	1433	8.24
19	A	1451	1374	7.99
20	A	1450	1373	12.80
21	A	1418	1343	1.93
22	A	1406	1332	2.68
23	A	1356	1285	0.20
24	A	1350	1279	16.20
25	A	1311	1242	3.08
26	A	1265	1198	7.09
27	A	1212	1148	0.41
28	A	1177	1115	3.27
29	A	1131	1071	3.37
30	A	1084	1026	0.88
31	A	1058	1002	2.58
32	A	1003	950	5.90
33	A	971	920	2.22
34	A	925	876	4.08
35	A	901	853	1.96
36	A	818	775	3.72
37	A	815	772	2.58
38	A	748	709	1.29
39	A	466	442	0.20
40	A	418	395	0.11
41	A	395	374	1.11
42	A	269	255	0.41
43	A	251	238	0.17
44	A	214	203	0.19
45	A	207	196	1.23
46	A	146	138	24.34
47	A	111	105	0.34
48	A	77	73	5.89

Unscaled Zero Point Vibrational Energy (zpe) 35812.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 33917.9 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=FULL/6-311G*

A	B	C
0.15203	0.05116	0.04069

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	1.879	0.037
H2	-1.038	2.084	-0.360
H3	-0.075	2.044	1.119
H4	0.644	2.612	-0.396
S5	-2.191	-0.397	-0.132
H6	-2.618	-1.579	0.345
C7	-0.457	-0.588	0.402
H8	-0.388	-0.476	1.489
H9	-0.123	-1.590	0.129
C10	0.427	0.458	-0.271
H11	0.368	0.296	-1.356
C12	2.494	-1.082	-0.159
H13	3.573	-1.077	0.013
H14	2.072	-1.872	0.465
H15	2.325	-1.352	-1.205
C16	1.890	0.285	0.155
H17	2.477	1.061	-0.350
H18	1.972	0.492	1.230

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0917	1.0948	1.0933	3.1349	4.3230	2.5285	2.7887	3.4711	1.5277	2.1481	3.9036	4.6698	4.3275	4.1934	2.5075	2.6769	2.7209
H2	1.0917		1.7658	1.7639	2.7454	4.0508	2.8389	3.2247	3.8173	2.1905	2.4830	4.7475	5.6028	5.0996	4.8815	3.4748	3.6611	3.7581
H3	1.0948	1.7658		1.7700	3.4644	4.4936	2.7545	2.5664	3.7663	2.1671	3.0618	4.2424	4.9257	4.5134	4.7631	2.8071	3.1037	2.5705
H4	1.0933	1.7639	1.7700		4.1428	5.3623	3.4768	3.7621	4.3030	2.1677	2.5217	4.1374	4.7272	4.7838	4.3803	2.6956	2.4011	2.9827
S5	3.1349	2.7454	3.4644	4.1428		1.3439	1.8245	2.4259	2.4012	2.7581	2.9207	4.7347	5.8057	4.5502	4.7391	4.1473	4.8952	4.4693
H6	4.3230	4.0508	4.4936	5.3623	1.3439		2.3784	2.7386	2.5045	3.7156	3.9154	5.1609	6.2205	4.7009	5.1859	4.8819	5.7803	5.1129
C7	2.5285	2.8389	2.7545	3.4768	1.8245	2.3784		1.0950	1.0904	1.5264	2.1340	3.0438	4.0778	2.8368	3.3023	2.5159	3.4483	2.7841
H8	2.7887	3.2247	2.5664	3.7621	2.4259	2.7386	1.0950		1.7777	2.1531	3.0437	3.3742	4.2691	3.0079	3.9224	2.7471	3.7351	2.5639
H9	3.4711	3.8173	3.7663	4.3030	2.4012	2.5045	1.0904	1.7777		2.1582	2.4502	2.6813	3.7334	2.2386	2.7983	2.7509	3.7436	3.1522
C10	1.5277	2.1905	2.1671	2.1677	2.7581	3.7156	1.5264	2.1531	2.1582		1.0988	2.5799	3.5117	2.9460	2.7840	1.5330	2.1377	2.1538
H11	2.1481	2.4830	3.0618	2.5217	2.9207	3.9154	2.1340	3.0437	2.4502	1.0988		2.8020	3.7456	3.3048	2.5627	2.1443	2.4582	3.0490
C12	3.9036	4.7475	4.2424	4.1374	4.7347	5.1609	3.0438	3.3742	2.6813	2.5799	2.8020		1.0927	1.0918	1.0939	1.5271	2.1511	2.1628
H13	4.6698	5.6028	4.9257	4.7272	5.8057	6.2205	4.0778	4.2691	3.7334	3.5117	3.7456	1.0927		1.7580	1.7656	2.1697	2.4292	2.5503
H14	4.3275	5.0996	4.5134	4.7838	4.5502	4.7009	2.8368	3.0079	2.2386	2.9460	3.3048	1.0918	1.7580		1.7678	2.1873	3.0710	2.4873
H15	4.1934	4.8815	4.7631	4.3803	4.7391	5.1859	3.3023	3.9224	2.7983	2.7840	2.5627	1.0939	1.7656	1.7678		2.1722	2.5638	3.0746
C16	2.5075	3.4748	2.8071	2.6956	4.1473	4.8819	2.5159	2.7471	2.7509	1.5330	2.1443	1.5271	2.1697	2.1873	2.1722		1.0960	1.0976
H17	2.6769	3.6611	3.1037	2.4011	4.8952	5.7803	3.4483	3.7351	3.7436	2.1377	2.4582	2.1511	2.4292	3.0710	2.5638	1.0960		1.7532
H18	2.7209	3.7581	2.5705	2.9827	4.4693	5.1129	2.7841	2.5639	3.1522	2.1538	3.0490	2.1628	2.5503	2.4873	3.0746	1.0976	1.7532

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	111.767	C1	C10	H11	108.641
C1	C10	C16	110.023	H2	C1	H3	107.727
H2	C1	H4	107.668	H2	C1	C10	112.430
H3	C1	H4	107.987	H3	C1	C10	110.362
H4	C1	C10	110.505	S5	C7	H8	109.859
S5	C7	H9	108.278	S5	C7	C10	110.479
H6	S5	C7	96.110	C7	C10	H11	107.644
C7	C10	C16	110.647	H8	C7	H9	108.863
H8	C7	C10	109.332	H9	C7	C10	110.003
C10	C16	C12	114.933	C10	C16	H17	107.647
C10	C16	H18	108.793	H11	C10	C16	107.994
C12	C16	H17	109.079	C12	C16	H18	109.896
H13	C12	H14	107.180	H13	C12	H15	107.698
H13	C12	C16	110.738	H14	C12	H15	107.960
H14	C12	C16	112.210	H15	C12	C16	110.861
H17	C16	H18	106.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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