CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-595.803042
Energy at 298.15K	-595.815684
Nuclear repulsion energy	311.148626

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3028	27.78
2	A	3050	3027	33.39
3	A	3047	3023	29.43
4	A	3034	3011	36.41
5	A	3032	3008	59.37
6	A	3025	3001	0.68
7	A	2975	2952	37.47
8	A	2972	2949	26.91
9	A	2967	2944	13.50
10	A	2964	2941	14.82
11	A	2942	2919	5.74
12	A	2586	2566	24.28
13	A	1496	1484	2.26
14	A	1483	1472	2.61
15	A	1478	1467	14.30
16	A	1470	1459	1.34
17	A	1467	1456	2.56
18	A	1463	1452	0.51
19	A	1401	1390	2.45
20	A	1389	1378	4.97
21	A	1378	1367	1.16
22	A	1347	1337	0.36
23	A	1315	1305	1.28
24	A	1292	1282	4.83
25	A	1218	1209	33.29
26	A	1161	1152	2.59
27	A	1147	1139	11.44
28	A	1111	1102	0.55
29	A	1053	1045	2.58
30	A	1004	997	8.91
31	A	963	955	2.67
32	A	941	934	0.26
33	A	914	907	0.60
34	A	885	878	2.47
35	A	862	856	2.66
36	A	754	749	3.05
37	A	646	641	4.64
38	A	462	458	0.59
39	A	393	390	0.59
40	A	358	355	0.17
41	A	352	350	0.27
42	A	323	320	1.83
43	A	244	242	0.72
44	A	232	230	1.83
45	A	224	222	0.13
46	A	195	193	1.54
47	A	158	157	15.18
48	A	60	59	1.79

Unscaled Zero Point Vibrational Energy (zpe) 34140.9 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 33878.1 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 BLYP/6-31G**

A	B	C
0.11980	0.06842	0.04647

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.186	-1.674	0.112
H2	-2.088	-2.082	-0.371
H3	-0.338	-2.320	-0.160
H4	-1.327	-1.750	1.204
C5	0.546	1.898	-0.043
H6	-0.282	2.543	0.291
H7	1.466	2.284	0.424
H8	0.651	2.002	-1.134
S9	1.802	-0.628	-0.097
H10	2.729	0.223	0.418
C11	0.295	0.430	0.353
H12	0.181	0.357	1.448
C13	-0.965	-0.201	-0.315
H14	-0.802	-0.178	-1.409
C15	-2.240	0.627	-0.004
H16	-2.410	0.701	1.084
H17	-2.193	1.647	-0.411
H18	-3.124	0.138	-0.443

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1019	1.0998	1.1035	3.9725	4.3161	4.7740	4.2935	3.1724	4.3609	2.5837	2.7888	1.5492	2.1675	2.5330	2.8433	3.5095	2.7104
H2	1.1019		1.7783	1.7805	4.7844	5.0093	5.6856	4.9763	4.1620	5.3983	3.5374	3.7958	2.1916	2.5215	2.7380	3.1574	3.7314	2.4510
H3	1.0998	1.7783		1.7781	4.3114	4.8842	4.9790	4.5392	2.7291	4.0262	2.8680	3.1656	2.2153	2.5226	3.5104	3.8687	4.3865	3.7256
H4	1.1035	1.7805	1.7781		4.2856	4.5110	4.9675	4.8424	3.5693	4.5780	2.8468	2.6021	2.1991	3.0940	2.8176	2.6822	3.8596	3.0831
C5	3.9725	4.7844	4.3114	4.2856		1.1018	1.1011	1.1014	2.8215	2.7896	1.5411	2.1750	2.6009	2.8277	3.0628	3.3827	2.7749	4.0901
H6	4.3161	5.0093	4.8842	4.5110	1.1018		1.7725	1.7879	3.8145	3.8034	2.1914	2.5163	2.8920	3.2507	2.7553	2.9238	2.2237	3.7947
H7	4.7740	5.6856	4.9790	4.9675	1.1011	1.7725		1.7808	2.9770	2.4168	2.1940	2.5324	3.5541	3.8165	4.0821	4.2386	3.8064	5.1406
H8	4.2935	4.9763	4.5392	4.8424	1.1014	1.7879	1.7808		3.0518	3.1448	2.1926	3.0974	2.8522	2.6341	3.3950	3.9980	2.9556	4.2664
S9	3.1724	4.1620	2.7291	3.5693	2.8215	3.8145	2.9770	3.0518		1.3599	1.8954	2.4465	2.8086	2.9502	4.2332	4.5722	4.6079	4.9971
H10	4.3609	5.3983	4.0262	4.5780	2.7896	3.8034	2.4168	3.1448	1.3599		2.4437	2.7514	3.7902	3.9960	5.0031	5.2041	5.1902	5.9166
C11	2.5837	3.5374	2.8680	2.8468	1.5411	2.1914	2.1940	2.1926	1.8954	2.4437		1.1038	1.5596	2.1627	2.5674	2.8154	2.8729	3.5225
H12	2.7888	3.7958	3.1656	2.6021	2.1750	2.5163	2.5324	3.0974	2.4465	2.7514	1.1038		2.1759	3.0688	2.8360	2.6393	3.2797	3.8144
C13	1.5492	2.1916	2.2153	2.1991	2.6009	2.8920	3.5541	2.8522	2.8086	3.7902	1.5596	2.1759		1.1065	1.5513	2.2044	2.2208	2.1888
H14	2.1675	2.5215	2.5226	3.0940	2.8277	3.2507	3.8165	2.6341	2.9502	3.9960	2.1627	3.0688	1.1065		2.1659	3.0947	2.5027	2.5347
C15	2.5330	2.7380	3.5104	2.8176	3.0628	2.7553	4.0821	3.3950	4.2332	5.0031	2.5674	2.8360	1.5513	2.1659		1.1038	1.0999	1.1017
H16	2.8433	3.1574	3.8687	2.6822	3.3827	2.9238	4.2386	3.9980	4.5722	5.2041	2.8154	2.6393	2.2044	3.0947	1.1038		1.7827	1.7777
H17	3.5095	3.7314	4.3865	3.8596	2.7749	2.2237	3.8064	2.9556	4.6079	5.1902	2.8729	3.2797	2.2208	2.5027	1.0999	1.7827		1.7740
H18	2.7104	2.4510	3.7256	3.0831	4.0901	3.7947	5.1406	4.2664	4.9971	5.9166	3.5225	3.8144	2.1888	2.5347	1.1017	1.7777	1.7740

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	112.425	C1	C13	H14	108.250
C1	C13	C15	109.570	H2	C1	H3	107.738
H2	C1	H4	107.668	H2	C1	C13	110.384
H3	C1	H4	107.602	H3	C1	C13	112.388
H4	C1	C13	110.875	C5	C11	S9	109.947
C5	C11	H12	109.532	C5	C11	C13	114.035
H6	C5	H7	107.146	H6	C5	H8	108.480
H6	C5	C11	110.936	H7	C5	H8	107.897
H7	C5	C11	111.177	H8	C5	C11	111.053
S9	C11	H12	106.302	S9	C11	C13	108.368
H10	S9	C11	95.896	C11	C13	H14	107.201
C11	C13	C15	111.238	H12	C11	C13	108.357
C13	C15	H16	111.130	C13	C15	H17	112.676
C13	C15	H18	110.027	H14	C13	C15	107.987
H16	C15	H17	107.993	H16	C15	H18	107.425
H17	C15	H18	107.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.288
2	H	0.086
3	H	0.113
4	H	0.091
5	C	-0.280
6	H	0.099
7	H	0.090
8	H	0.110
9	S	-0.074
10	H	0.045
11	C	-0.157
12	H	0.107
13	C	-0.017
14	H	0.085
15	C	-0.286
16	H	0.090
17	H	0.093
18	H	0.092

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

	x	y	z	Total
	-0.983	1.387	0.573	1.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.872	2.742	1.619
y	2.742	-47.928	0.688
z	1.619	0.688	-48.150

Traceless
	x	y	z
x	1.167	2.742	1.619
y	2.742	-0.417	0.688
z	1.619	0.688	-0.750

Polar
3z²-r²	-1.500
x²-y²	1.056
xy	2.742
xz	1.619
yz	0.688

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	256.430
(<r²>)^1/2	16.013

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

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

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