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	-595.493495
Energy at 298.15K	-595.506187
Nuclear repulsion energy	299.015904

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'	3049	3031	42.41
2	A'	3044	3026	57.98
3	A'	2989	2972	26.20
4	A'	2967	2950	5.72
5	A'	2959	2942	36.10
6	A'	2943	2926	8.37
7	A'	2608	2592	10.01
8	A'	1434	1425	5.35
9	A'	1429	1421	10.02
10	A'	1414	1406	1.71
11	A'	1407	1399	3.65
12	A'	1355	1348	6.04
13	A'	1323	1316	0.41
14	A'	1283	1276	20.81
15	A'	1195	1188	9.08
16	A'	1163	1156	3.02
17	A'	1104	1098	2.36
18	A'	994	988	0.63
19	A'	957	951	1.55
20	A'	846	841	0.18
21	A'	768	763	1.20
22	A'	737	732	6.18
23	A'	507	504	0.91
24	A'	367	365	0.53
25	A'	244	242	0.57
26	A'	239	237	0.77
27	A'	174	173	1.38
28	A"	3050	3033	17.41
29	A"	3048	3030	8.66
30	A"	3039	3021	12.54
31	A"	2997	2980	13.23
32	A"	2963	2946	30.71
33	A"	1418	1410	0.39
34	A"	1405	1397	0.49
35	A"	1339	1331	8.77
36	A"	1309	1302	1.12
37	A"	1261	1253	0.08
38	A"	1169	1162	2.43
39	A"	1053	1047	0.16
40	A"	949	944	0.06
41	A"	913	907	0.97
42	A"	888	883	0.19
43	A"	748	744	2.55
44	A"	356	354	0.02
45	A"	225	224	0.64
46	A"	198	197	15.00
47	A"	98	98	0.76
48	A"	60	60	4.03

Unscaled Zero Point Vibrational Energy (zpe) 33991.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33793.8 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
0.19583	0.03934	0.03671

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.615	-0.473	0.000
H2	2.563	0.111	0.000
S3	-2.143	1.421	0.000
H4	-3.275	0.655	0.000
C5	-0.939	0.015	0.000
C6	0.483	0.583	0.000
C7	1.615	-1.340	1.268
C8	1.615	-1.340	-1.268
H9	-1.121	-0.606	0.900
H10	-1.121	-0.606	-0.900
H11	0.604	1.239	-0.890
H12	0.604	1.239	0.890
H13	2.506	-1.999	-1.297
H14	2.506	-1.999	1.297
H15	0.722	-1.999	1.317
H16	0.722	-1.999	-1.317
H17	1.625	-0.719	2.187
H18	1.625	-0.719	-2.187

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1137	4.2078	5.0184	2.6002	1.5482	1.5363	1.5363	2.8832	2.8832	2.1785	2.1785	2.1924	2.1924	2.2045	2.2045	2.2011	2.2011
H2	1.1137		4.8847	5.8636	3.5038	2.1330	2.1479	2.1479	3.8598	3.8598	2.4296	2.4296	2.4775	2.4775	3.0944	3.0944	2.5203	2.5203
S3	4.2078	4.8847		1.3674	1.8509	2.7561	4.8323	4.8323	2.4420	2.4420	2.8931	2.8931	5.9157	5.9157	4.6518	4.6518	4.8538	4.8538
H4	5.0184	5.8636	1.3674		2.4220	3.7590	5.4314	5.4314	2.6533	2.6533	4.0229	4.0229	6.4927	6.4927	4.9757	4.9757	5.5395	5.5395
C5	2.6002	3.5038	1.8509	2.4220		1.5320	3.1571	3.1571	1.1083	1.1083	2.1621	2.1621	4.1967	4.1967	2.9241	2.9241	3.4496	3.4496
C6	1.5482	2.1330	2.7561	3.7590	1.5320		2.5670	2.5670	2.1907	2.1907	1.1122	1.1122	3.5280	3.5280	2.9088	2.9088	2.7901	2.7901
C7	1.5363	2.1479	4.8323	5.4314	3.1571	2.5670		2.5365	2.8566	3.5671	3.5119	2.7962	2.7947	1.1092	1.1105	2.8134	1.1096	3.5111
C8	1.5363	2.1479	4.8323	5.4314	3.1571	2.5670	2.5365		3.5671	2.8566	2.7962	3.5119	1.1092	2.7947	2.8134	1.1105	3.5111	1.1096
H9	2.8832	3.8598	2.4420	2.6533	1.1083	2.1907	2.8566	3.5671		1.7995	3.0963	2.5267	4.4639	3.9062	2.3478	3.2019	3.0355	4.1335
H10	2.8832	3.8598	2.4420	2.6533	1.1083	2.1907	3.5671	2.8566	1.7995		2.5267	3.0963	3.9062	4.4639	3.2019	2.3478	4.1335	3.0355
H11	2.1785	2.4296	2.8931	4.0229	2.1621	1.1122	3.5119	2.7962	3.0963	2.5267		1.7798	3.7780	4.3463	3.9208	3.2687	3.7876	2.5612
H12	2.1785	2.4296	2.8931	4.0229	2.1621	1.1122	2.7962	3.5119	2.5267	3.0963	1.7798		4.3463	3.7780	3.2687	3.9208	2.5612	3.7876
H13	2.1924	2.4775	5.9157	6.4927	4.1967	3.5280	2.7947	1.1092	4.4639	3.9062	3.7780	4.3463		2.5941	3.1651	1.7845	3.8155	1.7915
H14	2.1924	2.4775	5.9157	6.4927	4.1967	3.5280	1.1092	2.7947	3.9062	4.4639	4.3463	3.7780	2.5941		1.7845	3.1651	1.7915	3.8155
H15	2.2045	3.0944	4.6518	4.9757	2.9241	2.9088	1.1105	2.8134	2.3478	3.2019	3.9208	3.2687	3.1651	1.7845		2.6344	1.7923	3.8389
H16	2.2045	3.0944	4.6518	4.9757	2.9241	2.9088	2.8134	1.1105	3.2019	2.3478	3.2687	3.9208	1.7845	3.1651	2.6344		3.8389	1.7923
H17	2.2011	2.5203	4.8538	5.5395	3.4496	2.7901	1.1096	3.5111	3.0355	4.1335	3.7876	2.5612	3.8155	1.7915	1.7923	3.8389		4.3748
H18	2.2011	2.5203	4.8538	5.5395	3.4496	2.7901	3.5111	1.1096	4.1335	3.0355	2.5612	3.7876	1.7915	3.8155	3.8389	1.7923	4.3748

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	115.170	C1	C6	H11	108.840
C1	C6	H12	108.840	C1	C7	H14	110.899
C1	C7	H15	111.790	C1	C7	H17	111.571
C1	C8	H13	110.899	C1	C8	H16	111.790
C1	C8	H18	111.571	H2	C1	C6	105.340
H2	C1	C7	107.212	H2	C1	C8	107.212
S3	C5	C6	108.753	S3	C5	H9	108.609
S3	C5	H10	108.609	H4	S3	C5	96.471
C5	C6	H11	108.670	C5	C6	H12	108.670
C6	C1	C7	112.654	C6	C1	C8	112.654
C6	C5	H9	111.127	C6	C5	H10	111.127
C7	C1	C8	111.284	H9	C5	H10	108.550
H11	C6	H12	106.287	H13	C8	H16	107.011
H13	C8	H18	107.680	H14	C7	H15	107.011
H14	C7	H17	107.680	H15	C7	H17	107.667
H16	C8	H18	107.667

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.151
2	H	0.007
3	S	-0.114
4	H	0.082
5	C	-0.150
6	C	0.005
7	C	-0.015
8	C	-0.015
9	H	0.064
10	H	0.064
11	H	0.028
12	H	0.028
13	H	0.027
14	H	0.027
15	H	0.029
16	H	0.029
17	H	0.028
18	H	0.028

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

	x	y	z	Total
	0.619	-1.517	0.000	1.639
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.305	3.180	0.000
y	3.180	-50.322	0.000
z	0.000	0.000	-48.924

Traceless
	x	y	z
x	4.318	3.180	0.000
y	3.180	-3.208	0.000
z	0.000	0.000	-1.110

Polar
3z²-r²	-2.221
x²-y²	5.017
xy	3.180
xz	0.000
yz	0.000

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

	x	y	z
x	12.967	-1.652	0.000
y	-1.652	10.989	0.000
z	0.000	0.000	9.696

<r²> (average value of r²) Å²

<r²>	314.035
(<r²>)^1/2	17.721

All results from a given calculation for C₅H₁₂S (1-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 (1-Butanethiol, 3-methyl-)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)