CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-594.726242
Energy at 298.15K	-594.739308
HF Energy	-593.891547
Nuclear repulsion energy	316.415722

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3024	19.89
2	A	3180	3022	21.12
3	A	3171	3013	22.22
4	A	3162	3005	28.02
5	A	3157	3000	50.48
6	A	3151	2994	0.42
7	A	3082	2929	32.03
8	A	3076	2923	15.23
9	A	3072	2919	21.01
10	A	3069	2916	11.82
11	A	3060	2908	2.00
12	A	2683	2550	11.50
13	A	1562	1485	4.16
14	A	1543	1467	25.52
15	A	1540	1464	8.61
16	A	1529	1453	3.41
17	A	1523	1447	3.60
18	A	1518	1442	3.40
19	A	1456	1384	10.29
20	A	1444	1372	14.66
21	A	1436	1365	6.39
22	A	1405	1335	0.80
23	A	1374	1306	0.93
24	A	1347	1280	5.74
25	A	1292	1228	26.30
26	A	1228	1167	2.98
27	A	1205	1145	5.75
28	A	1184	1126	0.82
29	A	1116	1060	1.99
30	A	1071	1017	9.66
31	A	1004	955	2.83
32	A	991	942	0.70
33	A	956	908	1.45
34	A	947	900	1.32
35	A	920	874	4.62
36	A	815	775	2.27
37	A	719	683	1.32
38	A	489	465	0.34
39	A	418	397	0.38
40	A	389	370	0.07
41	A	383	364	0.41
42	A	341	324	1.09
43	A	267	254	0.74
44	A	241	229	3.39
45	A	237	226	0.43
46	A	193	184	1.57
47	A	176	167	20.00
48	A	62	59	2.82

Unscaled Zero Point Vibrational Energy (zpe) 35683.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 33909.5 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 MP2/6-311G*

A	B	C
0.12318	0.07120	0.04840

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.175	-1.645	0.137
H2	-2.078	-2.042	-0.335
H3	-0.345	-2.307	-0.118
H4	-1.315	-1.685	1.222
C5	0.541	1.862	-0.020
H6	-0.274	2.499	0.333
H7	1.465	2.236	0.429
H8	0.627	1.964	-1.105
S9	1.752	-0.617	-0.115
H10	2.656	0.197	0.456
C11	0.300	0.406	0.359
H12	0.177	0.318	1.446
C13	-0.934	-0.204	-0.316
H14	-0.751	-0.201	-1.399
C15	-2.179	0.639	-0.031
H16	-2.334	0.750	1.048
H17	-2.120	1.636	-0.473
H18	-3.063	0.147	-0.446

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0935	1.0913	1.0952	3.9072	4.2453	4.7021	4.2203	3.1124	4.2630	2.5360	2.7189	1.5297	2.1504	2.5007	2.8122	3.4679	2.6674
H2	1.0935		1.7661	1.7701	4.7116	4.9317	5.6064	4.8946	4.0926	5.2966	3.4828	3.7180	2.1655	2.5067	2.7003	3.1258	3.6804	2.4030
H3	1.0913	1.7661		1.7673	4.2629	4.8273	4.9200	4.4896	2.6934	3.9508	2.8290	3.0993	2.1926	2.4979	3.4710	3.8284	4.3377	3.6760
H4	1.0952	1.7701	1.7673		4.1915	4.4025	4.8710	4.7436	3.5122	4.4613	2.7797	2.5076	2.1691	3.0648	2.7784	2.6454	3.8141	3.0321
C5	3.9072	4.7116	4.2629	4.1915		1.0928	1.0930	1.0933	2.7605	2.7337	1.5235	2.1596	2.5552	2.7979	2.9820	3.2622	2.7087	4.0136
H6	4.2453	4.9317	4.8273	4.4025	1.0928		1.7611	1.7790	3.7435	3.7283	2.1703	2.4898	2.8567	3.2433	2.6871	2.7955	2.1916	3.7304
H7	4.7021	5.6064	4.9200	4.8710	1.0930	1.7611		1.7690	2.9179	2.3612	2.1698	2.5236	3.5010	3.7670	4.0045	4.1257	3.7448	5.0622
H8	4.2203	4.8946	4.4896	4.7436	1.0933	1.7790	1.7690		2.9846	3.1107	2.1626	3.0687	2.7851	2.5831	3.2833	3.8567	2.8376	4.1651
S9	3.1124	4.0926	2.6934	3.5122	2.7605	3.7435	2.9179	2.9846		1.3437	1.8383	2.4057	2.7249	2.8443	4.1277	4.4627	4.4939	4.8864
H10	4.2630	5.2966	3.9508	4.4613	2.7337	3.7283	2.3612	3.1107	1.3437		2.3676	2.6723	3.6939	3.9002	4.8799	5.0559	5.0740	5.7901
C11	2.5360	3.4828	2.8290	2.7797	1.5235	2.1703	2.1698	2.1626	1.8383	2.3676		1.0969	1.5328	2.1368	2.5203	2.7443	2.8390	3.4675
H12	2.7189	3.7180	3.0993	2.5076	2.1596	2.4898	2.5236	3.0687	2.4057	2.6723	1.0969		2.1466	3.0371	2.7991	2.5791	3.2701	3.7555
C13	1.5297	2.1655	2.1926	2.1691	2.5552	2.8567	3.5010	2.7851	2.7249	3.6939	1.5328	2.1466		1.0990	1.5303	2.1746	2.1942	2.1617
H14	2.1504	2.5067	2.4979	3.0648	2.7979	3.2433	3.7670	2.5831	2.8443	3.9002	2.1368	3.0371	1.0990		2.1486	3.0656	2.4708	2.5247
C15	2.5007	2.7003	3.4710	2.7784	2.9820	2.6871	4.0045	3.2833	4.1277	4.8799	2.5203	2.7991	1.5303	2.1486		1.0955	1.0914	1.0933
H16	2.8122	3.1258	3.8284	2.6454	3.2622	2.7955	4.1257	3.8567	4.4627	5.0559	2.7443	2.5791	2.1746	3.0656	1.0955		1.7726	1.7676
H17	3.4679	3.6804	4.3377	3.8141	2.7087	2.1916	3.7448	2.8376	4.4939	5.0740	2.8390	3.2701	2.1942	2.4708	1.0914	1.7726		1.7621
H18	2.6674	2.4030	3.6760	3.0321	4.0136	3.7304	5.0622	4.1651	4.8864	5.7901	3.4675	3.7555	2.1617	2.5247	1.0933	1.7676	1.7621

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	111.805	C1	C13	H14	108.672
C1	C13	C15	109.617	H2	C1	H3	107.871
H2	C1	H4	107.946	H2	C1	C13	110.172
H3	C1	H4	107.858	H3	C1	C13	112.483
H4	C1	C13	110.361	C5	C11	S9	110.048
C5	C11	H12	109.942	C5	C11	C13	113.449
H6	C5	H7	107.361	H6	C5	H8	108.938
H6	C5	C11	111.036	H7	C5	H8	108.023
H7	C5	C11	110.980	H8	C5	C11	110.393
S9	C11	H12	107.385	S9	C11	C13	107.516
H10	S9	C11	94.883	C11	C13	H14	107.424
C11	C13	C15	110.729	H12	C11	C13	108.290
C13	C15	H16	110.732	C13	C15	H17	112.557
C13	C15	H18	109.838	H14	C13	C15	108.493
H16	C15	H17	108.301	H16	C15	H18	107.720
H17	C15	H18	107.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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 (2-Butanethiol, 3-methyl-)

using model chemistry: MP2/6-311G*

States and conformations

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