CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-595.491419
Energy at 298.15K	-595.504028
Nuclear repulsion energy	304.260281

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3027	34.80
2	A	3055	3024	15.25
3	A	3051	3019	18.35
4	A	3048	3017	44.19
5	A	3043	3012	12.08
6	A	2994	2963	18.03
7	A	2982	2951	20.64
8	A	2975	2944	24.68
9	A	2969	2939	24.09
10	A	2955	2924	21.14
11	A	2944	2914	2.59
12	A	2637	2610	5.74
13	A	1458	1443	6.54
14	A	1451	1436	6.72
15	A	1449	1434	1.68
16	A	1445	1430	5.10
17	A	1431	1416	1.43
18	A	1421	1407	4.95
19	A	1361	1347	7.71
20	A	1360	1346	2.33
21	A	1336	1322	3.82
22	A	1322	1308	1.12
23	A	1279	1266	2.45
24	A	1259	1246	7.55
25	A	1221	1208	9.53
26	A	1186	1174	7.77
27	A	1145	1133	0.41
28	A	1113	1101	3.36
29	A	1051	1040	0.69
30	A	1019	1008	0.74
31	A	998	988	2.04
32	A	946	936	5.90
33	A	919	910	0.67
34	A	866	857	2.86
35	A	842	834	0.99
36	A	775	767	0.42
37	A	763	755	8.87
38	A	704	697	0.97
39	A	441	436	0.16
40	A	385	381	0.05
41	A	365	361	0.88
42	A	245	242	0.03
43	A	233	231	0.47
44	A	200	198	0.60
45	A	191	189	1.54
46	A	168	166	14.39
47	A	96	95	0.24
48	A	68	68	5.17

Unscaled Zero Point Vibrational Energy (zpe) 34110.1 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 33758.8 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/6-31G(2df,p)

A	B	C
0.14752	0.04979	0.03987

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	1.910	-0.000
H2	-1.020	2.100	-0.336
H3	0.064	2.162	1.074
H4	0.676	2.603	-0.541
S5	-2.217	-0.408	-0.169
H6	-2.694	-1.513	0.455
C7	-0.496	-0.536	0.484
H8	-0.505	-0.323	1.567
H9	-0.156	-1.570	0.330
C10	0.434	0.453	-0.238
H11	0.368	0.241	-1.324
C12	2.517	-1.104	-0.211
H13	3.585	-1.144	0.056
H14	2.027	-1.958	0.284
H15	2.439	-1.263	-1.301
C16	1.901	0.240	0.196
H17	2.501	1.057	-0.243
H18	1.975	0.370	1.293

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1015	1.1043	1.1022	3.2197	4.3864	2.5441	2.7762	3.4995	1.5359	2.1599	3.9250	4.7010	4.3709	4.2014	2.5298	2.6433	2.8104
H2	1.1015		1.7792	1.7816	2.7843	4.0594	2.8097	3.1236	3.8291	2.2001	2.5227	4.7745	5.6469	5.1130	4.9206	3.5044	3.6744	3.8232
H3	1.1043	1.7792		1.7823	3.6539	4.6361	2.8176	2.5965	3.8115	2.1863	3.0872	4.2819	4.9358	4.6316	4.7967	2.8001	2.9826	2.6287
H4	1.1022	1.7816	1.7823		4.1923	5.4119	3.5036	3.7944	4.3431	2.1847	2.5073	4.1516	4.7804	4.8276	4.3159	2.7618	2.4101	3.1676
S5	3.2197	2.7843	3.6539	4.1923		1.3549	1.8443	2.4390	2.4178	2.7881	2.9048	4.7844	5.8523	4.5405	4.8672	4.1843	4.9409	4.5065
H6	4.3864	4.0594	4.6361	5.4119	1.3549		2.4056	2.7288	2.5424	3.7591	3.9517	5.2694	6.3028	4.7456	5.4313	4.9249	5.8383	5.1037
C7	2.5441	2.8097	2.8176	3.5036	1.8443	2.4056		1.1034	1.0997	1.5376	2.1488	3.1441	4.1485	2.9036	3.5116	2.5360	3.4714	2.7533
H8	2.7762	3.1236	2.5965	3.7944	2.4390	2.7288	1.1034		1.7903	2.1774	3.0714	3.5919	4.4365	3.2754	4.2157	2.8253	3.7704	2.5889
H9	3.4995	3.8291	3.8115	4.3431	2.4178	2.5424	1.0997	1.7903		2.1823	2.5077	2.7664	3.7748	2.2175	3.0804	2.7427	3.7801	3.0378
C10	1.5359	2.2001	2.1863	2.1847	2.7881	3.7591	1.5376	2.1774	2.1823		1.1077	2.6002	3.5443	2.9363	2.8446	1.5446	2.1537	2.1736
H11	2.1599	2.5227	3.0872	2.5073	2.9048	3.9517	2.1488	3.0714	2.5077	1.1077		2.7677	3.7636	3.1891	2.5592	2.1584	2.5266	3.0729
C12	3.9250	4.7745	4.2819	4.1516	4.7844	5.2694	3.1441	3.5919	2.7664	2.6002	2.7677		1.1018	1.1022	1.1033	1.5331	2.1613	2.1749
H13	4.7010	5.6469	4.9358	4.7804	5.8523	6.3028	4.1485	4.4365	3.7748	3.5443	3.7636	1.1018		1.7725	1.7793	2.1838	2.4712	2.5329
H14	4.3709	5.1130	4.6316	4.8276	4.5405	4.7456	2.9036	3.2754	2.2175	2.9363	3.1891	1.1022	1.7725		1.7791	2.2029	3.0973	2.5377
H15	4.2014	4.9206	4.7967	4.3159	4.8672	5.4313	3.5116	4.2157	3.0804	2.8446	2.5592	1.1033	1.7793	1.7791		2.1879	2.5502	3.0997
C16	2.5298	3.5044	2.8001	2.7618	4.1843	4.9249	2.5360	2.8253	2.7427	1.5446	2.1584	1.5331	2.1838	2.2029	2.1879		1.1052	1.1069
H17	2.6433	3.6744	2.9826	2.4101	4.9409	5.8383	3.4714	3.7704	3.7801	2.1537	2.5266	2.1613	2.4712	3.0973	2.5502	1.1052		1.7630
H18	2.8104	3.8232	2.6287	3.1676	4.5065	5.1037	2.7533	2.5889	3.0378	2.1736	3.0729	2.1749	2.5329	2.5377	3.0997	1.1069	1.7630

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.735	C1	C10	H11	108.489
C1	C10	C16	110.415	H2	C1	H3	107.530
H2	C1	H4	107.890	H2	C1	C10	112.011
H3	C1	H4	107.751	H3	C1	C10	110.746
H4	C1	C10	110.740	S5	C7	H8	109.072
S5	C7	H9	107.722	S5	C7	C10	110.732
H6	S5	C7	96.316	C7	C10	H11	107.528
C7	C10	C16	110.727	H8	C7	H9	108.698
H8	C7	C10	109.978	H9	C7	C10	110.578
C10	C16	C12	115.308	C10	C16	H17	107.579
C10	C16	H18	109.002	H11	C10	C16	107.795
C12	C16	H17	108.928	C12	C16	H18	109.882
H13	C12	H14	107.071	H13	C12	H15	107.589
H13	C12	C16	110.887	H14	C12	H15	107.544
H14	C12	C16	112.394	H15	C12	C16	111.124
H17	C16	H18	105.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.432
2	H	0.151
3	H	0.125
4	H	0.124
5	S	-0.290
6	H	0.164
7	C	-0.220
8	H	0.134
9	H	0.139
10	C	0.022
11	H	0.102
12	C	-0.425
13	H	0.128
14	H	0.128
15	H	0.130
16	C	-0.195
17	H	0.110
18	H	0.106

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

	x	y	z	Total
	1.484	-0.562	0.785	1.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.416	2.149	-1.571
y	2.149	-45.746	-1.732
z	-1.571	-1.732	-47.474

Traceless
	x	y	z
x	-2.806	2.149	-1.571
y	2.149	2.699	-1.732
z	-1.571	-1.732	0.107

Polar
3z²-r²	0.215
x²-y²	-3.670
xy	2.149
xz	-1.571
yz	-1.732

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

	x	y	z
x	13.363	0.273	0.128
y	0.273	10.845	-0.123
z	0.128	-0.123	9.332

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: PBEPBE/6-31G(2df,p)

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 (1-Butanethiol, 2-methyl-)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)