CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.953240
Energy at 298.15K	-595.966120
Nuclear repulsion energy	301.400575

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3004	52.16
2	A'	3131	3000	68.59
3	A'	3093	2964	21.41
4	A'	3056	2929	16.31
5	A'	3052	2924	27.97
6	A'	3041	2914	7.00
7	A'	2702	2589	4.29
8	A'	1491	1429	11.89
9	A'	1490	1428	7.80
10	A'	1472	1411	0.43
11	A'	1466	1405	7.05
12	A'	1410	1351	8.48
13	A'	1376	1319	1.29
14	A'	1340	1284	18.48
15	A'	1247	1195	6.82
16	A'	1208	1157	2.28
17	A'	1143	1095	1.64
18	A'	1027	984	0.46
19	A'	991	950	1.32
20	A'	875	838	0.45
21	A'	793	760	1.64
22	A'	766	734	6.18
23	A'	525	503	0.74
24	A'	380	365	0.42
25	A'	252	242	0.98
26	A'	245	234	0.23
27	A'	181	173	1.54
28	A"	3158	3027	9.63
29	A"	3133	3003	14.67
30	A"	3125	2995	9.84
31	A"	3095	2966	14.68
32	A"	3048	2921	32.96
33	A"	1478	1416	0.72
34	A"	1465	1404	0.61
35	A"	1395	1337	12.34
36	A"	1360	1303	0.07
37	A"	1306	1251	0.03
38	A"	1212	1161	2.46
39	A"	1097	1051	0.23
40	A"	985	944	0.02
41	A"	949	909	0.68
42	A"	917	878	0.20
43	A"	761	729	2.41
44	A"	368	353	0.01
45	A"	227	218	0.23
46	A"	188	180	12.55
47	A"	96	92	0.61
48	A"	56	53	5.41

Unscaled Zero Point Vibrational Energy (zpe) 35151.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33685.4 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/aug-cc-pVDZ

A	B	C
0.19844	0.03998	0.03730

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.605	-0.463	0.000
H2	2.542	0.115	0.000
S3	-2.130	1.401	0.000
H4	-3.258	0.653	0.000
C5	-0.932	0.010	0.000
C6	0.479	0.584	0.000
C7	1.605	-1.326	1.261
C8	1.605	-1.326	-1.261
H9	-1.108	-0.601	0.891
H10	-1.108	-0.601	-0.891
H11	0.598	1.231	-0.881
H12	0.598	1.231	0.881
H13	2.495	-1.967	-1.293
H14	2.495	-1.967	1.293
H15	0.728	-1.986	1.301
H16	0.728	-1.986	-1.301
H17	1.604	-0.708	2.169
H18	1.604	-0.708	-2.169

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1013	4.1745	4.9890	2.5803	1.5374	1.5277	1.5277	2.8583	2.8583	2.1593	2.1593	2.1737	2.1737	2.1863	2.1863	2.1828	2.1828
H2	1.1013		4.8464	5.8249	3.4755	2.1155	2.1315	2.1315	3.8245	3.8245	2.4093	2.4093	2.4507	2.4507	3.0653	3.0653	2.5025	2.5025
S3	4.1745	4.8464		1.3532	1.8361	2.7346	4.7933	4.7933	2.4182	2.4182	2.8719	2.8719	5.8658	5.8658	4.6194	4.6194	4.8060	4.8060
H4	4.9890	5.8249	1.3532		2.4132	3.7379	5.3990	5.3990	2.6438	2.6438	3.9972	3.9972	6.4521	6.4521	4.9545	4.9545	5.4948	5.4948
C5	2.5803	3.4755	1.8361	2.4132		1.5235	3.1319	3.1319	1.0948	1.0948	2.1466	2.1466	4.1621	4.1621	2.9041	2.9041	3.4132	3.4132
C6	1.5374	2.1155	2.7346	3.7379	1.5235		2.5503	2.5503	2.1718	2.1718	1.0998	1.0998	3.4988	3.4988	2.8917	2.8917	2.7640	2.7640
C7	1.5277	2.1315	4.7933	5.3990	3.1319	2.5503		2.5222	2.8317	3.5377	3.4845	2.7744	2.7800	1.0975	1.0983	2.7871	1.0979	3.4852
C8	1.5277	2.1315	4.7933	5.3990	3.1319	2.5503	2.5222		3.5377	2.8317	2.7744	3.4845	1.0975	2.7800	2.7871	1.0983	3.4852	1.0979
H9	2.8583	3.8245	2.4182	2.6438	1.0948	2.1718	2.8317	3.5377		1.7829	3.0671	2.5030	4.4292	3.8737	2.3363	3.1775	2.9992	4.0902
H10	2.8583	3.8245	2.4182	2.6438	1.0948	2.1718	3.5377	2.8317	1.7829		2.5030	3.0671	3.8737	4.4292	3.1775	2.3363	4.0902	2.9992
H11	2.1593	2.4093	2.8719	3.9972	2.1466	1.0998	3.4845	2.7744	3.0671	2.5030		1.7623	3.7412	4.3076	3.8900	3.2477	3.7522	2.5364
H12	2.1593	2.4093	2.8719	3.9972	2.1466	1.0998	2.7744	3.4845	2.5030	3.0671	1.7623		4.3076	3.7412	3.2477	3.8900	2.5364	3.7522
H13	2.1737	2.4507	5.8658	6.4521	4.1621	3.4988	2.7800	1.0975	4.4292	3.8737	3.7412	4.3076		2.5867	3.1387	1.7668	3.7902	1.7732
H14	2.1737	2.4507	5.8658	6.4521	4.1621	3.4988	1.0975	2.7800	3.8737	4.4292	4.3076	3.7412	2.5867		1.7668	3.1387	1.7732	3.7902
H15	2.1863	3.0653	4.6194	4.9545	2.9041	2.8917	1.0983	2.7871	2.3363	3.1775	3.8900	3.2477	3.1387	1.7668		2.6016	1.7758	3.7999
H16	2.1863	3.0653	4.6194	4.9545	2.9041	2.8917	2.7871	1.0983	3.1775	2.3363	3.2477	3.8900	1.7668	3.1387	2.6016		3.7999	1.7758
H17	2.1828	2.5025	4.8060	5.4948	3.4132	2.7640	1.0979	3.4852	2.9992	4.0902	3.7522	2.5364	3.7902	1.7732	1.7758	3.7999		4.3380
H18	2.1828	2.5025	4.8060	5.4948	3.4132	2.7640	3.4852	1.0979	4.0902	2.9992	2.5364	3.7522	1.7732	3.7902	3.7999	1.7758	4.3380

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	114.914	C1	C6	H11	108.798
C1	C6	H12	108.798	C1	C7	H14	110.726
C1	C7	H15	111.679	C1	C7	H17	111.425
C1	C8	H13	110.726	C1	C8	H16	111.679
C1	C8	H18	111.425	H2	C1	C6	105.398
H2	C1	C7	107.230	H2	C1	C8	107.230
S3	C5	C6	108.613	S3	C5	H9	108.531
S3	C5	H10	108.531	H4	S3	C5	97.183
C5	C6	H11	108.754	C5	C6	H12	108.754
C6	C1	C7	112.618	C6	C1	C8	112.618
C6	C5	H9	111.032	C6	C5	H10	111.032
C7	C1	C8	111.273	H9	C5	H10	109.032
H11	C6	H12	106.497	H13	C8	H16	107.156
H13	C8	H18	107.742	H14	C7	H15	107.156
H14	C7	H17	107.742	H15	C7	H17	107.918
H16	C8	H18	107.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.841
2	H	-0.251
3	S	0.181
4	H	0.098
5	C	0.333
6	C	0.723
7	C	0.858
8	C	0.858
9	H	-0.248
10	H	-0.248
11	H	-0.299
12	H	-0.299
13	H	-0.180
14	H	-0.180
15	H	-0.114
16	H	-0.114
17	H	-0.139
18	H	-0.139

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

	x	y	z	Total
	0.849	-1.602	0.000	1.813
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.053	3.640	0.000
y	3.640	-50.782	0.000
z	0.000	0.000	-49.351

Traceless
	x	y	z
x	4.014	3.640	0.000
y	3.640	-3.080	0.000
z	0.000	0.000	-0.934

Polar
3z²-r²	-1.868
x²-y²	4.729
xy	3.640
xz	0.000
yz	0.000

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

	x	y	z
x	14.082	-1.828	0.000
y	-1.828	12.352	0.000
z	0.000	0.000	11.757

<r²> (average value of r²) Å²

<r²>	309.910
(<r²>)^1/2	17.604

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

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

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