CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-595.495621
Energy at 298.15K	-595.508299
Nuclear repulsion energy	313.221422

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3047	23.50
2	A	3063	3045	22.11
3	A	3059	3041	18.00
4	A	3049	3032	25.08
5	A	3045	3027	44.66
6	A	3040	3023	1.37
7	A	2971	2953	21.95
8	A	2968	2951	45.94
9	A	2964	2947	11.73
10	A	2963	2946	12.28
11	A	2939	2921	4.97
12	A	2611	2596	10.47
13	A	1436	1428	3.83
14	A	1428	1420	2.17
15	A	1418	1410	19.67
16	A	1412	1404	1.95
17	A	1407	1398	4.79
18	A	1404	1396	0.22
19	A	1352	1344	4.87
20	A	1341	1334	7.37
21	A	1334	1326	2.52
22	A	1320	1312	0.87
23	A	1288	1281	0.92
24	A	1260	1253	3.59
25	A	1186	1179	22.35
26	A	1157	1150	2.35
27	A	1131	1124	6.25
28	A	1117	1110	3.81
29	A	1057	1051	1.80
30	A	999	994	11.34
31	A	948	942	3.18
32	A	934	929	0.96
33	A	906	900	2.07
34	A	894	888	1.01
35	A	860	855	2.16
36	A	769	765	3.19
37	A	666	662	2.51
38	A	464	462	0.48
39	A	390	388	0.40
40	A	360	358	0.09
41	A	348	345	0.16
42	A	323	321	1.55
43	A	245	243	0.78
44	A	236	235	2.66
45	A	225	224	0.26
46	A	199	198	2.20
47	A	166	165	11.03
48	A	55	55	1.61

Unscaled Zero Point Vibrational Energy (zpe) 33885.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33688.8 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 PBEPBE/cc-pVDZ

A	B	C
0.12124	0.06982	0.04740

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.174	-1.659	0.125
H2	-2.066	-2.085	-0.377
H3	-0.307	-2.306	-0.114
H4	-1.343	-1.720	1.221
C5	0.543	1.883	-0.032
H6	-0.291	2.532	0.305
H7	1.469	2.271	0.437
H8	0.651	1.989	-1.131
S9	1.778	-0.621	-0.110
H10	2.703	0.187	0.489
C11	0.298	0.423	0.354
H12	0.181	0.341	1.457
C13	-0.953	-0.202	-0.312
H14	-0.777	-0.188	-1.413
C15	-2.216	0.625	-0.018
H16	-2.390	0.712	1.077
H17	-2.166	1.649	-0.437
H18	-3.107	0.131	-0.456

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1088	1.1074	1.1112	3.9395	4.2868	4.7465	4.2680	3.1379	4.3096	2.5603	2.7590	1.5367	2.1641	2.5147	2.8298	3.4986	2.6977
H2	1.1088		1.7918	1.7917	4.7621	4.9939	5.6693	4.9552	4.1222	5.3536	3.5239	3.7818	2.1887	2.5167	2.7386	3.1694	3.7359	2.4502
H3	1.1074	1.7918		1.7885	4.2751	4.8560	4.9404	4.5165	2.6808	3.9548	2.8342	3.1167	2.2094	2.5280	3.4991	3.8555	4.3814	3.7272
H4	1.1112	1.7917	1.7885		4.2559	4.4752	4.9450	4.8237	3.5666	4.5326	2.8355	2.5744	2.1923	3.0990	2.7925	2.6522	3.8441	3.0580
C5	3.9395	4.7621	4.2751	4.2559		1.1095	1.1082	1.1093	2.7933	2.7955	1.5298	2.1742	2.5817	2.8176	3.0326	3.3476	2.7498	4.0708
H6	4.2868	4.9939	4.8560	4.4752	1.1095		1.7843	1.8014	3.7943	3.8078	2.1901	2.5199	2.8800	3.2538	2.7289	2.8835	2.2022	3.7779
H7	4.7465	5.6693	4.9404	4.9450	1.1082	1.7843		1.7913	2.9598	2.4228	2.1892	2.5347	3.5418	3.8100	4.0617	4.2113	3.7908	5.1299
H8	4.2680	4.9552	4.5165	4.8237	1.1093	1.8014	1.7913		3.0213	3.1761	2.1866	3.1043	2.8365	2.6191	3.3645	3.9690	2.9212	4.2459
S9	3.1379	4.1222	2.6808	3.5666	2.7933	3.7943	2.9598	3.0213		1.3668	1.8697	2.4358	2.7705	2.9006	4.1852	4.5345	4.5626	4.9546
H10	4.3096	5.3536	3.9548	4.5326	2.7955	3.8078	2.4228	3.1761	1.3668		2.4205	2.7061	3.7632	3.9839	4.9649	5.1542	5.1681	5.8867
C11	2.5603	3.5239	2.8342	2.8355	1.5298	2.1901	2.1892	2.1866	1.8697	2.4205		1.1128	1.5490	2.1564	2.5497	2.7990	2.8638	3.5121
H12	2.7590	3.7818	3.1167	2.5744	2.1742	2.5199	2.5347	3.1043	2.4358	2.7061	1.1128		2.1703	3.0715	2.8288	2.6257	3.2877	3.8097
C13	1.5367	2.1887	2.2094	2.1923	2.5817	2.8800	3.5418	2.8365	2.7705	3.7632	1.5490	2.1703		1.1149	1.5383	2.1974	2.2164	2.1841
H14	2.1641	2.5167	2.5280	3.0990	2.8176	3.2538	3.8100	2.6191	2.9006	3.9839	2.1564	3.0715	1.1149		2.1628	3.0998	2.5008	2.5385
C15	2.5147	2.7386	3.4991	2.7925	3.0326	2.7289	4.0617	3.3645	4.1852	4.9649	2.5497	2.8288	1.5383	2.1628		1.1115	1.1072	1.1087
H16	2.8298	3.1694	3.8555	2.6522	3.3476	2.8835	4.2113	3.9690	4.5345	5.1542	2.7990	2.6257	2.1974	3.0998	1.1115		1.7943	1.7887
H17	3.4986	3.7359	4.3814	3.8441	2.7498	2.2022	3.7908	2.9212	4.5626	5.1681	2.8638	3.2877	2.2164	2.5008	1.1072	1.7943		1.7852
H18	2.6977	2.4502	3.7272	3.0580	4.0708	3.7779	5.1299	4.2459	4.9546	5.8867	3.5121	3.8097	2.1841	2.5385	1.1087	1.7887	1.7852

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	112.139	C1	C13	H14	108.350
C1	C13	C15	109.729	H2	C1	H3	107.899
H2	C1	H4	107.623	H2	C1	C13	110.610
H3	C1	H4	107.437	H3	C1	C13	112.333
H4	C1	C13	110.751	C5	C11	S9	110.105
C5	C11	H12	109.719	C5	C11	C13	113.971
H6	C5	H7	107.130	H6	C5	H8	108.559
H6	C5	C11	111.162	H7	C5	H8	107.766
H7	C5	C11	111.167	H8	C5	C11	110.901
S9	C11	H12	106.746	S9	C11	C13	107.899
H10	S9	C11	95.554	C11	C13	H14	106.958
C11	C13	C15	111.352	H12	C11	C13	108.126
C13	C15	H16	111.032	C13	C15	H17	112.810
C13	C15	H18	110.146	H14	C13	C15	108.151
H16	C15	H17	107.943	H16	C15	H18	107.344
H17	C15	H18	107.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.008
2	H	0.026
3	H	0.043
4	H	0.028
5	C	0.009
6	H	0.037
7	H	0.027
8	H	0.041
9	S	-0.106
10	H	0.081
11	C	-0.187
12	H	0.042
13	C	-0.125
14	H	0.015
15	C	-0.013
16	H	0.028
17	H	0.032
18	H	0.029

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

	x	y	z	Total
	-0.809	1.212	0.570	1.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.650	2.347	1.770
y	2.347	-48.109	0.761
z	1.770	0.761	-48.050

Traceless
	x	y	z
x	1.430	2.347	1.770
y	2.347	-0.759	0.761
z	1.770	0.761	-0.671

Polar
3z²-r²	-1.343
x²-y²	1.459
xy	2.347
xz	1.770
yz	0.761

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

	x	y	z
x	13.138	-0.179	0.167
y	-0.179	11.646	0.306
z	0.167	0.306	9.055

<r²> (average value of r²) Å²

<r²>	252.609
(<r²>)^1/2	15.894

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

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