CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-207.828384
Energy at 298.15K	-207.841120
Nuclear repulsion energy	233.515035

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3023	37.76
2	A	3141	3020	48.85
3	A	3138	3016	44.37
4	A	3126	3005	92.23
5	A	3124	3003	41.15
6	A	3116	2995	0.99
7	A	3084	2964	18.06
8	A	3042	2924	24.13
9	A	3040	2922	30.04
10	A	3037	2919	22.20
11	A	3034	2916	18.54
12	A	2505	2408	44.02
13	A	1540	1480	8.67
14	A	1528	1469	9.91
15	A	1525	1465	24.30
16	A	1516	1457	4.93
17	A	1514	1455	8.17
18	A	1509	1451	6.04
19	A	1448	1392	14.55
20	A	1439	1383	22.03
21	A	1428	1373	10.80
22	A	1386	1333	0.36
23	A	1354	1301	0.45
24	A	1331	1279	0.75
25	A	1259	1211	25.25
26	A	1216	1169	4.16
27	A	1189	1143	13.10
28	A	1159	1115	1.31
29	A	1096	1054	3.56
30	A	1054	1014	19.88
31	A	1003	964	7.39
32	A	981	943	0.98
33	A	949	912	2.22
34	A	929	893	3.99
35	A	868	834	3.36
36	A	778	748	4.53
37	A	650	624	5.79
38	A	472	454	0.97
39	A	403	387	0.40
40	A	363	349	0.21
41	A	346	332	0.11
42	A	325	313	2.78
43	A	246	237	1.95
44	A	229	220	1.07
45	A	214	206	1.19
46	A	188	181	2.45
47	A	166	160	21.35
48	A	61	58	2.59

Unscaled Zero Point Vibrational Energy (zpe) 35096.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33734.9 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 B3LYP/LANL2DZ

A	B	C
0.11975	0.06766	0.04620

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	1.281	0.106
H2	2.488	1.271	-0.378
H3	1.006	2.221	-0.159
H4	1.661	1.280	1.194
C5	-1.573	-1.214	-0.038
H6	-1.109	-2.130	0.349
H7	-2.580	-1.149	0.392
H8	-1.674	-1.307	-1.127
S9	-1.661	1.624	-0.227
H10	-2.877	1.291	0.333
C11	-0.729	0.020	0.326
H12	-0.623	0.098	1.416
C13	0.680	0.044	-0.327
H14	0.537	0.082	-1.419
C15	1.469	-1.247	0.011
H16	1.559	-1.379	1.099
H17	0.999	-2.145	-0.405
H18	2.484	-1.183	-0.401

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0979	1.0954	1.0994	3.9633	4.3037	4.7605	4.2796	3.1999	4.3854	2.5735	2.7632	1.5476	2.1665	2.5303	2.8406	3.5005	2.7004
H2	1.0979		1.7746	1.7760	4.7733	5.0038	5.6694	4.9535	4.1675	5.4121	3.5235	3.7779	2.1857	2.5106	2.7438	3.1727	3.7264	2.4535
H3	1.0954	1.7746		1.7731	4.2972	4.8649	4.9523	4.5357	2.7341	4.0227	2.8448	3.1047	2.2079	2.5264	3.5031	3.8537	4.3729	3.7190
H4	1.0994	1.7760	1.7731		4.2653	4.4738	4.9526	4.8167	3.6295	4.6185	2.8377	2.5809	2.1912	3.0855	2.7961	2.6624	3.8367	3.0472
C5	3.9633	4.7733	4.2972	4.2653		1.0975	1.0973	1.0970	2.8458	2.8484	1.5383	2.1769	2.5966	2.8353	3.0429	3.3367	2.7593	4.0736
H6	4.3037	5.0038	4.8649	4.4738	1.0975		1.7684	1.7814	3.8383	3.8510	2.1833	2.5182	2.8960	3.2757	2.7465	2.8722	2.2386	3.7914
H7	4.7605	5.6694	4.9523	4.9526	1.0973	1.7684		1.7757	2.9869	2.4593	2.1902	2.5367	3.5457	3.8100	4.0685	4.2058	3.7992	5.1264
H8	4.2796	4.9535	4.5357	4.8167	1.0970	1.7814	1.7757		3.0666	3.2138	2.1829	3.0895	2.8301	2.6283	3.3438	3.9265	2.8926	4.2233
S9	3.1999	4.1675	2.7341	3.6295	2.8458	3.8383	2.9869	3.0666		1.3790	1.9364	2.4709	2.8266	2.9380	4.2545	4.5992	4.6165	5.0095
H10	4.3854	5.4121	4.0227	4.6185	2.8484	3.8510	2.4593	3.2138	1.3790		2.4957	2.7705	3.8266	4.0231	5.0432	5.2343	5.2314	5.9498
C11	2.5735	3.5235	2.8448	2.8377	1.5383	2.1833	2.1902	2.1829	1.9364	2.4957		1.0975	1.5538	2.1571	2.5568	2.7915	2.8644	3.5075
H12	2.7632	3.7779	3.1047	2.5809	2.1769	2.5182	2.5367	3.0895	2.4709	2.7705	1.0975		2.1770	3.0628	2.8565	2.6544	3.3129	3.8208
C13	1.5476	2.1857	2.2079	2.1912	2.5966	2.8960	3.5457	2.8301	2.8266	3.8266	1.5538	2.1770		1.1014	1.5504	2.1985	2.2132	2.1830
H14	2.1665	2.5106	2.5264	3.0855	2.8353	3.2757	3.8100	2.6283	2.9380	4.0231	2.1571	3.0628	1.1014		2.1633	3.0855	2.4900	2.5349
C15	2.5303	2.7438	3.5031	2.7961	3.0429	2.7465	4.0685	3.3438	4.2545	5.0432	2.5568	2.8565	1.5504	2.1633		1.0996	1.0959	1.0976
H16	2.8406	3.1727	3.8537	2.6624	3.3367	2.8722	4.2058	3.9265	4.5992	5.2343	2.7915	2.6544	2.1985	3.0855	1.0996		1.7785	1.7736
H17	3.5005	3.7264	4.3729	3.8367	2.7593	2.2386	3.7992	2.8926	4.6165	5.2314	2.8644	3.3129	2.2132	2.4900	1.0959	1.7785		1.7701
H18	2.7004	2.4535	3.7190	3.0472	4.0736	3.7914	5.1264	4.2233	5.0095	5.9498	3.5075	3.8208	2.1830	2.5349	1.0976	1.7736	1.7701

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	112.156	C1	C13	H14	108.562
C1	C13	C15	109.519	H2	C1	H3	108.024
H2	C1	H4	107.855	H2	C1	C13	110.262
H3	C1	H4	107.775	H3	C1	C13	112.173
H4	C1	C13	110.602	C5	C11	S9	109.441
C5	C11	H12	110.233	C5	C11	C13	114.232
H6	C5	H7	107.361	H6	C5	H8	108.533
H6	C5	C11	110.745	H7	C5	H8	108.033
H7	C5	C11	111.300	H8	C5	C11	110.741
S9	C11	H12	105.717	S9	C11	C13	107.665
H10	S9	C11	96.207	C11	C13	H14	107.438
C11	C13	C15	110.905	H12	C11	C13	109.178
C13	C15	H16	110.969	C13	C15	H17	112.374
C13	C15	H18	109.871	H14	C13	C15	108.133
H16	C15	H17	108.203	H16	C15	H18	107.646
H17	C15	H18	107.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.652
2	H	0.194
3	H	0.226
4	H	0.188
5	C	-0.627
6	H	0.211
7	H	0.199
8	H	0.218
9	S	-0.068
10	H	0.070
11	C	-0.357
12	H	0.232
13	C	0.050
14	H	0.192
15	C	-0.678
16	H	0.192
17	H	0.211
18	H	0.201

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

	x	y	z	Total
	0.284	-1.897	0.761	2.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.137	1.940	-2.227
y	1.940	-50.631	0.622
z	-2.227	0.622	-47.044

Traceless
	x	y	z
x	4.701	1.940	-2.227
y	1.940	-5.041	0.622
z	-2.227	0.622	0.340

Polar
3z²-r²	0.680
x²-y²	6.494
xy	1.940
xz	-2.227
yz	0.622

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

	x	y	z
x	11.533	-0.985	-0.170
y	-0.985	11.052	-0.694
z	-0.170	-0.694	7.775

<r²> (average value of r²) Å²

<r²>	212.277
(<r²>)^1/2	14.570

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

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