CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-594.718037
Energy at 298.15K	-594.731172
HF Energy	-593.834966
Nuclear repulsion energy	315.959228

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3001	18.34
2	A	3197	2999	27.42
3	A	3189	2992	21.91
4	A	3181	2985	28.08
5	A	3175	2979	49.06
6	A	3169	2973	0.42
7	A	3113	2921	24.35
8	A	3106	2915	14.38
9	A	3100	2909	19.47
10	A	3097	2906	11.40
11	A	3082	2892	4.59
12	A	2754	2584	23.55
13	A	1582	1484	3.18
14	A	1566	1469	10.03
15	A	1564	1468	15.80
16	A	1554	1458	3.27
17	A	1551	1455	3.64
18	A	1546	1450	1.65
19	A	1486	1394	7.63
20	A	1476	1385	9.30
21	A	1468	1377	4.68
22	A	1444	1355	1.13
23	A	1408	1321	0.77
24	A	1375	1291	4.69
25	A	1315	1234	26.12
26	A	1248	1171	2.66
27	A	1226	1151	5.46
28	A	1201	1127	0.78
29	A	1132	1062	1.25
30	A	1086	1019	8.04
31	A	1022	959	2.40
32	A	1005	943	0.48
33	A	967	908	1.88
34	A	964	904	0.71
35	A	936	879	4.97
36	A	828	776	2.10
37	A	726	681	1.37
38	A	496	465	0.35
39	A	424	398	0.45
40	A	391	367	0.12
41	A	383	359	0.38
42	A	347	325	1.11
43	A	266	250	1.30
44	A	243	228	3.36
45	A	238	223	0.23
46	A	205	193	4.59
47	A	189	177	13.66
48	A	66	62	1.77

Unscaled Zero Point Vibrational Energy (zpe) 36141.4 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 33911.5 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 MP3=FULL/6-31G*

A	B	C
0.12319	0.07090	0.04815

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.175	-1.651	0.140
H2	-2.068	-2.055	-0.346
H3	-0.333	-2.305	-0.100
H4	-1.333	-1.688	1.224
C5	0.529	1.868	-0.017
H6	-0.285	2.497	0.356
H7	1.461	2.242	0.417
H8	0.592	1.981	-1.104
S9	1.762	-0.611	-0.118
H10	2.669	0.181	0.483
C11	0.303	0.405	0.357
H12	0.178	0.319	1.442
C13	-0.936	-0.208	-0.314
H14	-0.756	-0.207	-1.398
C15	-2.184	0.634	-0.033
H16	-2.345	0.742	1.046
H17	-2.120	1.633	-0.472
H18	-3.066	0.142	-0.455

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0948	1.0928	1.0962	3.9127	4.2474	4.7089	4.2258	3.1258	4.2713	2.5411	2.7218	1.5316	2.1507	2.5043	2.8139	3.4718	2.6731
H2	1.0948		1.7709	1.7723	4.7164	4.9389	5.6125	4.8929	4.0998	5.3035	3.4886	3.7261	2.1672	2.4991	2.7102	3.1370	3.6910	2.4155
H3	1.0928	1.7709		1.7704	4.2619	4.8235	4.9149	4.4980	2.6940	3.9404	2.8207	3.0866	2.1926	2.5032	3.4746	3.8273	4.3408	3.6858
H4	1.0962	1.7723	1.7704		4.2011	4.3999	4.8882	4.7521	3.5408	4.4781	2.7941	2.5217	2.1711	3.0661	2.7743	2.6381	3.8110	3.0280
C5	3.9127	4.7164	4.2619	4.2011		1.0940	1.0941	1.0945	2.7702	2.7707	1.5271	2.1569	2.5577	2.8041	2.9802	3.2641	2.6973	4.0116
H6	4.2474	4.9389	4.8235	4.3999	1.0940		1.7653	1.7796	3.7509	3.7556	2.1729	2.4770	2.8613	3.2572	2.6881	2.7921	2.1902	3.7331
H7	4.7089	5.6125	4.9149	4.8882	1.0941	1.7653		1.7713	2.9177	2.3898	2.1720	2.5281	3.5040	3.7689	4.0089	4.1381	3.7390	5.0656
H8	4.2258	4.8929	4.4980	4.7521	1.0945	1.7796	1.7713		3.0095	3.1737	2.1684	3.0687	2.7834	2.5864	3.2658	3.8445	2.8057	4.1453
S9	3.1258	4.0998	2.6940	3.5408	2.7702	3.7509	2.9177	3.0095		1.3453	1.8396	2.4099	2.7342	2.8529	4.1385	4.4775	4.4973	4.8977
H10	4.2713	5.3035	3.9404	4.4781	2.7707	3.7556	2.3898	3.1737	1.3453		2.3795	2.6727	3.7118	3.9262	4.9013	5.0761	5.0942	5.8111
C11	2.5411	3.4886	2.8207	2.7941	1.5271	2.1729	2.1720	2.1684	1.8396	2.3795		1.0960	1.5364	2.1392	2.5282	2.7568	2.8402	3.4756
H12	2.7218	3.7261	3.0866	2.5217	2.1569	2.4770	2.5281	3.0687	2.4099	2.6727	1.0960		2.1458	3.0362	2.8030	2.5885	3.2667	3.7623
C13	1.5316	2.1672	2.1926	2.1711	2.5577	2.8613	3.5040	2.7834	2.7342	3.7118	1.5364	2.1458		1.0987	1.5321	2.1770	2.1947	2.1636
H14	2.1507	2.4991	2.5032	3.0661	2.8041	3.2572	3.7689	2.5864	2.8529	3.9262	2.1392	3.0362	1.0987		2.1476	3.0662	2.4709	2.5200
C15	2.5043	2.7102	3.4746	2.7743	2.9802	2.6881	4.0089	3.2658	4.1385	4.9013	2.5282	2.8030	1.5321	2.1476		1.0965	1.0930	1.0945
H16	2.8139	3.1370	3.8273	2.6381	3.2641	2.7921	4.1381	3.8445	4.4775	5.0761	2.7568	2.5885	2.1770	3.0662	1.0965		1.7747	1.7701
H17	3.4718	3.6910	4.3408	3.8110	2.6973	2.1902	3.7390	2.8057	4.4973	5.0942	2.8402	3.2667	2.1947	2.4709	1.0930	1.7747		1.7664
H18	2.6731	2.4155	3.6858	3.0280	4.0116	3.7331	5.0656	4.1453	4.8977	5.8111	3.4756	3.7623	2.1636	2.5200	1.0945	1.7701	1.7664

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	111.841	C1	C13	H14	108.585
C1	C13	C15	109.655	H2	C1	H3	108.096
H2	C1	H4	107.981	H2	C1	C13	110.103
H3	C1	H4	107.948	H3	C1	C13	112.253
H4	C1	C13	110.325	C5	C11	S9	110.399
C5	C11	H12	109.532	C5	C11	C13	113.212
H6	C5	H7	107.568	H6	C5	H8	108.818
H6	C5	C11	110.920	H7	C5	H8	108.067
H7	C5	C11	110.836	H8	C5	C11	110.527
S9	C11	H12	107.644	S9	C11	C13	107.838
H10	S9	C11	95.428	C11	C13	H14	107.380
C11	C13	C15	110.957	H12	C11	C13	108.034
C13	C15	H16	110.734	C13	C15	H17	112.375
C13	C15	H18	109.797	H14	C13	C15	108.306
H16	C15	H17	108.293	H16	C15	H18	107.781
H17	C15	H18	107.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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