CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-593.936164
Energy at 298.15K	-593.949539
Nuclear repulsion energy	316.289966

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	2946	28.30
2	A	3240	2944	48.46
3	A	3230	2935	48.27
4	A	3223	2928	43.08
5	A	3216	2922	80.07
6	A	3203	2910	1.29
7	A	3181	2891	18.91
8	A	3166	2876	21.79
9	A	3157	2868	37.34
10	A	3150	2862	16.59
11	A	3140	2853	4.16
12	A	2863	2601	4.73
13	A	1640	1490	2.36
14	A	1623	1475	9.76
15	A	1622	1474	11.52
16	A	1612	1464	2.31
17	A	1610	1463	3.06
18	A	1604	1457	1.23
19	A	1550	1408	4.54
20	A	1540	1399	5.36
21	A	1530	1391	2.40
22	A	1509	1371	1.29
23	A	1468	1334	0.48
24	A	1436	1305	4.15
25	A	1366	1242	30.53
26	A	1293	1174	2.46
27	A	1277	1160	8.05
28	A	1236	1123	0.95
29	A	1166	1060	2.94
30	A	1117	1015	7.64
31	A	1063	966	1.08
32	A	1037	942	0.10
33	A	1004	912	0.54
34	A	982	893	1.81
35	A	973	884	2.92
36	A	843	766	2.83
37	A	738	671	3.71
38	A	508	462	0.45
39	A	435	395	0.51
40	A	400	363	0.11
41	A	386	350	0.16
42	A	357	325	1.19
43	A	276	251	1.14
44	A	256	233	3.30
45	A	246	223	0.34
46	A	210	191	1.46
47	A	191	173	12.78
48	A	63	57	1.67

Unscaled Zero Point Vibrational Energy (zpe) 37087.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33697.6 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 HF/6-311+G(3df,2p)

A	B	C
0.12357	0.07060	0.04803

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.210	-1.639	0.138
H2	-2.107	-2.019	-0.336
H3	-0.397	-2.306	-0.111
H4	-1.359	-1.685	1.213
C5	0.562	1.861	-0.015
H6	-0.224	2.498	0.368
H7	1.495	2.209	0.410
H8	0.618	1.987	-1.090
S9	1.763	-0.624	-0.116
H10	2.699	0.124	0.450
C11	0.312	0.400	0.351
H12	0.200	0.319	1.426
C13	-0.946	-0.198	-0.311
H14	-0.778	-0.203	-1.386
C15	-2.188	0.655	-0.032
H16	-2.351	0.772	1.036
H17	-2.120	1.641	-0.471
H18	-3.066	0.175	-0.447

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0837	1.0809	1.0858	3.9254	4.2583	4.7112	4.2420	3.1515	4.2998	2.5525	2.7342	1.5316	2.1379	2.4993	2.8135	3.4576	2.6606
H2	1.0837		1.7479	1.7523	4.7201	4.9438	5.6043	4.9031	4.1195	5.3209	3.4888	3.7270	2.1593	2.4830	2.6926	3.1191	3.6625	2.3976
H3	1.0809	1.7479		1.7503	4.2771	4.8311	4.9236	4.5192	2.7382	3.9767	2.8355	3.0999	2.1874	2.4890	3.4616	3.8217	4.3219	3.6599
H4	1.0858	1.7523	1.7503		4.2157	4.4157	4.8946	4.7641	3.5548	4.5084	2.8073	2.5478	2.1689	3.0475	2.7774	2.6555	3.8050	3.0218
C5	3.9254	4.7201	4.2771	4.2157		1.0826	1.0826	1.0836	2.7614	2.7925	1.5266	2.1412	2.5696	2.8165	3.0031	3.2830	2.7299	4.0243
H6	4.2583	4.9438	4.8311	4.4157	1.0826		1.7442	1.7594	3.7323	3.7668	2.1654	2.4592	2.8726	3.2671	2.7224	2.8192	2.2432	3.7596
H7	4.7112	5.6043	4.9236	4.8946	1.0826	1.7442		1.7516	2.8938	2.4078	2.1628	2.5067	3.5037	3.7694	4.0220	4.1536	3.7642	5.0674
H8	4.2420	4.9031	4.5192	4.7641	1.0836	1.7594	1.7516		3.0134	3.1901	2.1655	3.0474	2.7980	2.6137	3.2811	3.8481	2.8282	4.1556
S9	3.1515	4.1195	2.7382	3.5548	2.7614	3.7323	2.8938	3.0134		1.3255	1.8365	2.3887	2.7495	2.8722	4.1538	4.4942	4.5096	4.9064
H10	4.2998	5.3209	3.9767	4.5084	2.7925	3.7668	2.4078	3.1901	1.3255		2.4057	2.6898	3.7383	3.9462	4.9398	5.1253	5.1359	5.8354
C11	2.5525	3.4888	2.8355	2.8073	1.5266	2.1654	2.1628	2.1655	1.8365	2.4057		1.0835	1.5423	2.1369	2.5416	2.7743	2.8512	3.4782
H12	2.7342	3.7270	3.0999	2.5478	2.1412	2.4592	2.5067	3.0474	2.3887	2.6898	1.0835		2.1444	3.0219	2.8180	2.6203	3.2756	3.7679
C13	1.5316	2.1593	2.1874	2.1689	2.5696	2.8726	3.5037	2.7980	2.7495	3.7383	1.5423	2.1444		1.0873	1.5325	2.1745	2.1879	2.1572
H14	2.1379	2.4830	2.4890	3.0475	2.8165	3.2671	3.7694	2.6137	2.8722	3.9462	2.1369	3.0219	1.0873		2.1343	3.0470	2.4568	2.5020
C15	2.4993	2.6926	3.4616	2.7774	3.0031	2.7224	4.0220	3.2811	4.1538	4.9398	2.5416	2.8180	1.5325	2.1343		1.0860	1.0813	1.0834
H16	2.8135	3.1191	3.8217	2.6555	3.2830	2.8192	4.1536	3.8481	4.4942	5.1253	2.7743	2.6203	2.1745	3.0470	1.0860		1.7544	1.7505
H17	3.4576	3.6625	4.3219	3.8050	2.7299	2.2432	3.7642	2.8282	4.5096	5.1359	2.8512	3.2756	2.1879	2.4568	1.0813	1.7544		1.7447
H18	2.6606	2.3976	3.6599	3.0218	4.0243	3.7596	5.0674	4.1556	4.9064	5.8354	3.4782	3.7679	2.1572	2.5020	1.0834	1.7505	1.7447

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	112.276	C1	C13	H14	108.240
C1	C13	C15	109.304	H2	C1	H3	107.699
H2	C1	H4	107.744	H2	C1	C13	110.124
H3	C1	H4	107.760	H3	C1	C13	112.564
H4	C1	C13	110.771	C5	C11	S9	110.045
C5	C11	H12	109.059	C5	C11	C13	113.713
H6	C5	H7	107.333	H6	C5	H8	108.625
H6	C5	C11	111.030	H7	C5	H8	107.918
H7	C5	C11	110.820	H8	C5	C11	110.979
S9	C11	H12	106.936	S9	C11	C13	108.618
H10	S9	C11	97.764	C11	C13	H14	107.450
C11	C13	C15	111.503	H12	C11	C13	108.236
C13	C15	H16	111.137	C13	C15	H17	112.514
C13	C15	H18	109.912	H14	C13	C15	107.904
H16	C15	H17	108.093	H16	C15	H18	107.581
H17	C15	H18	107.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.375
2	H	0.123
3	H	0.144
4	H	0.134
5	C	-0.316
6	H	0.140
7	H	0.115
8	H	0.138
9	S	-0.375
10	H	0.125
11	C	-0.181
12	H	0.134
13	C	0.056
14	H	0.114
15	C	-0.364
16	H	0.134
17	H	0.132
18	H	0.121

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.025	1.357	0.636	1.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.817	2.634	1.920
y	2.634	-49.017	0.802
z	1.920	0.802	-48.496

Traceless
	x	y	z
x	0.940	2.634	1.920
y	2.634	-0.861	0.802
z	1.920	0.802	-0.079

Polar
3z²-r²	-0.158
x²-y²	1.200
xy	2.634
xz	1.920
yz	0.802

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.217	-0.348	-0.071
y	-0.348	11.990	-0.008
z	-0.071	-0.008	9.984

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

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