CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-595.906274
Energy at 298.15K	-595.919151
Nuclear repulsion energy	301.657971

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	2986	52.84
2	A'	3146	2983	65.37
3	A'	3107	2946	25.50
4	A'	3072	2913	2.04
5	A'	3068	2910	37.16
6	A'	3051	2893	11.35
7	A'	2726	2585	24.98
8	A'	1545	1465	11.13
9	A'	1541	1461	7.51
10	A'	1526	1447	0.98
11	A'	1518	1439	8.20
12	A'	1454	1378	7.38
13	A'	1414	1341	1.61
14	A'	1371	1301	23.19
15	A'	1291	1224	12.85
16	A'	1228	1164	2.47
17	A'	1162	1102	2.98
18	A'	1040	987	0.57
19	A'	1003	951	2.62
20	A'	889	843	0.87
21	A'	796	755	1.77
22	A'	776	736	5.89
23	A'	529	502	1.18
24	A'	380	360	0.50
25	A'	256	243	0.92
26	A'	246	233	0.53
27	A'	185	175	2.02
28	A"	3166	3002	16.53
29	A"	3147	2984	13.95
30	A"	3140	2978	10.21
31	A"	3109	2949	13.01
32	A"	3067	2908	30.23
33	A"	1532	1453	0.93
34	A"	1518	1440	0.76
35	A"	1435	1361	10.95
36	A"	1394	1322	1.04
37	A"	1338	1269	0.04
38	A"	1236	1172	2.66
39	A"	1123	1065	0.22
40	A"	999	947	0.14
41	A"	970	920	0.95
42	A"	936	888	0.35
43	A"	780	740	3.17
44	A"	370	351	0.01
45	A"	244	232	0.15
46	A"	176	167	17.74
47	A"	98	93	1.17
48	A"	50	48	9.02

Unscaled Zero Point Vibrational Energy (zpe) 35648.2 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 33805.2 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 mPW1PW91/6-31G*

A	B	C
0.19852	0.04003	0.03735

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.535	0.659	0.000
H2	1.895	1.697	0.000
S3	-2.534	-0.265	0.000
H4	-2.928	-1.552	0.000
C5	-0.731	-0.582	0.000
C6	0.000	0.757	0.000
C7	2.081	-0.011	1.261
C8	2.081	-0.011	-1.261
H9	-0.474	-1.166	0.887
H10	-0.474	-1.166	-0.887
H11	-0.318	1.331	-0.879
H12	-0.318	1.331	0.879
H13	3.173	0.055	-1.294
H14	3.173	0.055	1.294
H15	1.819	-1.074	1.300
H16	1.819	-1.074	-1.300
H17	1.690	0.464	2.167
H18	1.690	0.464	-2.167

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0985	4.1722	4.9804	2.5833	1.5379	1.5287	1.5287	2.8552	2.8552	2.1576	2.1576	2.1730	2.1730	2.1852	2.1852	2.1815	2.1815
H2	1.0985		4.8440	5.8151	3.4768	2.1155	2.1309	2.1309	3.8202	3.8202	2.4087	2.4087	2.4500	2.4500	3.0617	3.0617	2.5019	2.5019
S3	4.1722	4.8440		1.3453	1.8305	2.7321	4.7903	4.7903	2.4168	2.4168	2.8692	2.8692	5.8600	5.8600	4.6145	4.6145	4.8027	4.8027
H4	4.9804	5.8151	1.3453		2.4017	3.7285	5.3898	5.3898	2.6379	2.6379	3.9870	3.9870	6.4400	6.4400	4.9454	4.9454	5.4847	5.4847
C5	2.5833	3.4768	1.8305	2.4017		1.5252	3.1337	3.1337	1.0926	1.0926	2.1454	2.1454	4.1614	4.1614	2.9045	2.9045	3.4131	3.4131
C6	1.5379	2.1155	2.7321	3.7285	1.5252		2.5511	2.5511	2.1697	2.1697	1.0969	1.0969	3.4975	3.4975	2.8899	2.8899	2.7636	2.7636
C7	1.5287	2.1309	4.7903	5.3898	3.1337	2.5511		2.5222	2.8283	3.5318	3.4830	2.7744	2.7794	1.0946	1.0954	2.7856	1.0950	3.4830
C8	1.5287	2.1309	4.7903	5.3898	3.1337	2.5511	2.5222		3.5318	2.8283	2.7744	3.4830	1.0946	2.7794	2.7856	1.0954	3.4830	1.0950
H9	2.8552	3.8202	2.4168	2.6379	1.0926	2.1697	2.8283	3.5318		1.7739	3.0623	2.5019	4.4208	3.8670	2.3320	3.1704	2.9960	4.0823
H10	2.8552	3.8202	2.4168	2.6379	1.0926	2.1697	3.5318	2.8283	1.7739		2.5019	3.0623	3.8670	4.4208	3.1704	2.3320	4.0823	2.9960
H11	2.1576	2.4087	2.8692	3.9870	2.1454	1.0969	3.4830	2.7744	3.0623	2.5019		1.7578	3.7393	4.3048	3.8858	3.2446	3.7497	2.5379
H12	2.1576	2.4087	2.8692	3.9870	2.1454	1.0969	2.7744	3.4830	2.5019	3.0623	1.7578		4.3048	3.7393	3.2446	3.8858	2.5379	3.7497
H13	2.1730	2.4500	5.8600	6.4400	4.1614	3.4975	2.7794	1.0946	4.4208	3.8670	3.7393	4.3048		2.5877	3.1363	1.7623	3.7876	1.7690
H14	2.1730	2.4500	5.8600	6.4400	4.1614	3.4975	1.0946	2.7794	3.8670	4.4208	4.3048	3.7393	2.5877		1.7623	3.1363	1.7690	3.7876
H15	2.1852	3.0617	4.6145	4.9454	2.9045	2.8899	1.0954	2.7856	2.3320	3.1704	3.8858	3.2446	3.1363	1.7623		2.6009	1.7699	3.7955
H16	2.1852	3.0617	4.6145	4.9454	2.9045	2.8899	2.7856	1.0954	3.1704	2.3320	3.2446	3.8858	1.7623	3.1363	2.6009		3.7955	1.7699
H17	2.1815	2.5019	4.8027	5.4847	3.4131	2.7636	1.0950	3.4830	2.9960	4.0823	3.7497	2.5379	3.7876	1.7690	1.7699	3.7955		4.3345
H18	2.1815	2.5019	4.8027	5.4847	3.4131	2.7636	3.4830	1.0950	4.0823	2.9960	2.5379	3.7497	1.7690	3.7876	3.7955	1.7699	4.3345

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	114.994	C1	C6	H11	108.792
C1	C6	H12	108.792	C1	C7	H14	110.768
C1	C7	H15	111.703	C1	C7	H17	111.426
C1	C8	H13	110.768	C1	C8	H16	111.703
C1	C8	H18	111.426	H2	C1	C6	105.507
H2	C1	C7	107.273	H2	C1	C8	107.273
S3	C5	C6	108.668	S3	C5	H9	108.910
S3	C5	H10	108.910	H4	S3	C5	97.082
C5	C6	H11	108.715	C5	C6	H12	108.715
C6	C1	C7	112.586	C6	C1	C8	112.586
C6	C5	H9	110.881	C6	C5	H10	110.881
C7	C1	C8	111.163	H9	C5	H10	108.547
H11	C6	H12	106.502	H13	C8	H16	107.166
H13	C8	H18	107.778	H14	C7	H15	107.166
H14	C7	H17	107.778	H15	C7	H17	107.802
H16	C8	H18	107.802

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	H	0.167
3	S	-0.088
4	H	0.104
5	C	-0.479
6	C	-0.330
7	C	-0.517
8	C	-0.517
9	H	0.204
10	H	0.204
11	H	0.181
12	H	0.181
13	H	0.173
14	H	0.173
15	H	0.166
16	H	0.166
17	H	0.172
18	H	0.172

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

	x	y	z	Total
	1.658	-0.932	0.000	1.902
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.635	3.496	0.000
y	3.496	-44.486	0.000
z	0.000	0.000	-48.549

Traceless
	x	y	z
x	-4.117	3.496	0.000
y	3.496	5.105	0.000
z	0.000	0.000	-0.988

Polar
3z²-r²	-1.976
x²-y²	-6.148
xy	3.496
xz	0.000
yz	0.000

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>	309.007
(<r²>)^1/2	17.579

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

using model chemistry: mPW1PW91/6-31G*

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 (1-Butanethiol, 3-methyl-)

using model chemistry: mPW1PW91/6-31G*

States and conformations

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