CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-595.967925
Energy at 298.15K	-595.980830
Nuclear repulsion energy	302.038980

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2982	67.78
2	A'	3123	2981	78.12
3	A'	3090	2949	28.24
4	A'	3055	2916	7.38
5	A'	3051	2912	36.34
6	A'	3035	2897	9.54
7	A'	2660	2539	15.13
8	A'	1533	1463	15.23
9	A'	1529	1459	10.64
10	A'	1512	1443	0.97
11	A'	1502	1434	7.61
12	A'	1439	1374	9.12
13	A'	1406	1342	3.15
14	A'	1362	1300	23.50
15	A'	1285	1227	12.98
16	A'	1220	1164	2.65
17	A'	1157	1104	2.56
18	A'	1036	989	0.61
19	A'	998	953	2.37
20	A'	885	845	0.85
21	A'	794	757	1.64
22	A'	771	736	5.85
23	A'	528	504	1.11
24	A'	380	363	0.48
25	A'	257	245	0.60
26	A'	245	234	0.55
27	A'	183	175	1.84
28	A"	3148	3004	18.77
29	A"	3123	2980	18.39
30	A"	3115	2973	11.93
31	A"	3088	2947	13.84
32	A"	3047	2908	34.92
33	A"	1519	1450	1.55
34	A"	1504	1436	0.64
35	A"	1420	1356	14.18
36	A"	1386	1323	0.29
37	A"	1334	1274	0.08
38	A"	1233	1177	4.85
39	A"	1120	1069	0.84
40	A"	994	948	0.56
41	A"	965	921	1.60
42	A"	931	888	0.10
43	A"	778	742	4.93
44	A"	371	354	0.01
45	A"	244	233	0.09
46	A"	179	171	19.17
47	A"	97	93	1.05
48	A"	52	50	8.37

Unscaled Zero Point Vibrational Energy (zpe) 35404.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 33790.0 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 mPW1PW91/6-311G*

A	B	C
0.19904	0.04013	0.03744

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.533	0.658	0.000
H2	1.892	1.694	0.000
S3	-2.531	-0.263	0.000
H4	-2.923	-1.553	0.000
C5	-0.729	-0.582	0.000
C6	0.000	0.754	0.000
C7	2.078	-0.011	1.259
C8	2.078	-0.011	-1.259
H9	-0.476	-1.164	0.886
H10	-0.476	-1.164	-0.886
H11	-0.318	1.329	-0.876
H12	-0.318	1.329	0.876
H13	3.168	0.060	-1.298
H14	3.168	0.060	1.298
H15	1.825	-1.074	1.298
H16	1.825	-1.074	-1.298
H17	1.684	0.457	2.165
H18	1.684	0.457	-2.165

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0971	4.1664	4.9743	2.5791	1.5358	1.5264	1.5264	2.8536	2.8536	2.1548	2.1548	2.1712	2.1712	2.1838	2.1838	2.1798	2.1798
H2	1.0971		4.8361	5.8077	3.4712	2.1126	2.1281	2.1281	3.8167	3.8167	2.4047	2.4047	2.4462	2.4462	3.0585	3.0585	2.5025	2.5025
S3	4.1664	4.8361		1.3487	1.8298	2.7272	4.7841	4.7841	2.4121	2.4121	2.8634	2.8634	5.8531	5.8531	4.6168	4.6168	4.7928	4.7928
H4	4.9743	5.8077	1.3487		2.3996	3.7239	5.3828	5.3828	2.6312	2.6312	3.9829	3.9829	6.4331	6.4331	4.9457	4.9457	5.4734	5.4734
C5	2.5791	3.4712	1.8298	2.3996		1.5217	3.1288	3.1288	1.0902	1.0902	2.1422	2.1422	4.1568	4.1568	2.9068	2.9068	3.4046	3.4046
C6	1.5358	2.1126	2.7272	3.7239	1.5217		2.5471	2.5471	2.1662	2.1662	1.0953	1.0953	3.4928	3.4928	2.8908	2.8908	2.7591	2.7591
C7	1.5264	2.1281	4.7841	5.3828	3.1288	2.5471		2.5184	2.8274	3.5296	3.4778	2.7716	2.7804	1.0928	1.0935	2.7808	1.0932	3.4787
C8	1.5264	2.1281	4.7841	5.3828	3.1288	2.5471	2.5184		3.5296	2.8274	2.7716	3.4778	1.0928	2.7804	2.7808	1.0935	3.4787	1.0932
H9	2.8536	3.8167	2.4121	2.6312	1.0902	2.1662	2.8274	3.5296		1.7725	3.0578	2.4988	4.4214	3.8663	2.3397	3.1741	2.9890	4.0755
H10	2.8536	3.8167	2.4121	2.6312	1.0902	2.1662	3.5296	2.8274	1.7725		2.4988	3.0578	3.8663	4.4214	3.1741	2.3397	4.0755	2.9890
H11	2.1548	2.4047	2.8634	3.9829	2.1422	1.0953	3.4778	2.7716	3.0578	2.4988		1.7525	3.7331	4.2994	3.8851	3.2473	3.7442	2.5357
H12	2.1548	2.4047	2.8634	3.9829	2.1422	1.0953	2.7716	3.4778	2.4988	3.0578	1.7525		4.2994	3.7331	3.2473	3.8851	2.5357	3.7442
H13	2.1712	2.4462	5.8531	6.4331	4.1568	3.4928	2.7804	1.0928	4.4214	3.8663	3.7331	4.2994		2.5955	3.1347	1.7575	3.7882	1.7638
H14	2.1712	2.4462	5.8531	6.4331	4.1568	3.4928	1.0928	2.7804	3.8663	4.4214	4.2994	3.7331	2.5955		1.7575	3.1347	1.7638	3.7882
H15	2.1838	3.0585	4.6168	4.9457	2.9068	2.8908	1.0935	2.7808	2.3397	3.1741	3.8851	3.2473	3.1347	1.7575		2.5957	1.7656	3.7892
H16	2.1838	3.0585	4.6168	4.9457	2.9068	2.8908	2.7808	1.0935	3.1741	2.3397	3.2473	3.8851	1.7575	3.1347	2.5957		3.7892	1.7656
H17	2.1798	2.5025	4.7928	5.4734	3.4046	2.7591	1.0932	3.4787	2.9890	4.0755	3.7442	2.5357	3.7882	1.7638	1.7656	3.7892		4.3305
H18	2.1798	2.5025	4.7928	5.4734	3.4046	2.7591	3.4787	1.0932	4.0755	2.9890	2.5357	3.7442	1.7638	3.7882	3.7892	1.7656	4.3305

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	115.032	C1	C6	H11	108.809
C1	C6	H12	108.809	C1	C7	H14	110.902
C1	C7	H15	111.870	C1	C7	H17	111.564
C1	C8	H13	110.902	C1	C8	H16	111.870
C1	C8	H18	111.564	H2	C1	C6	105.504
H2	C1	C7	107.286	H2	C1	C8	107.286
S3	C5	C6	108.577	S3	C5	H9	108.738
S3	C5	H10	108.738	H4	S3	C5	96.880
C5	C6	H11	108.791	C5	C6	H12	108.791
C6	C1	C7	112.572	C6	C1	C8	112.572
C6	C5	H9	110.987	C6	C5	H10	110.987
C7	C1	C8	111.171	H9	C5	H10	108.760
H11	C6	H12	106.253	H13	C8	H16	107.006
H13	C8	H18	107.585	H14	C7	H15	107.006
H14	C7	H17	107.585	H15	C7	H17	107.685
H16	C8	H18	107.685

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.259
2	H	0.224
3	S	-0.112
4	H	0.152
5	C	-0.600
6	C	-0.459
7	C	-0.649
8	C	-0.649
9	H	0.262
10	H	0.262
11	H	0.241
12	H	0.241
13	H	0.227
14	H	0.227
15	H	0.219
16	H	0.219
17	H	0.226
18	H	0.226

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

	x	y	z	Total
	1.665	-0.914	0.000	1.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.493	3.587	0.000
y	3.587	-45.217	0.000
z	0.000	0.000	-49.595

Traceless
	x	y	z
x	-4.087	3.587	0.000
y	3.587	5.327	0.000
z	0.000	0.000	-1.240

Polar
3z²-r²	-2.480
x²-y²	-6.276
xy	3.587
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>	308.855
(<r²>)^1/2	17.574

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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