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	-595.923748
Energy at 298.15K	-595.936619
Nuclear repulsion energy	301.709184

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	2996	47.77
2	A'	3145	2992	64.13
3	A'	3102	2952	24.59
4	A'	3068	2919	6.15
5	A'	3065	2916	33.62
6	A'	3050	2903	9.15
7	A'	2727	2595	16.03
8	A'	1528	1453	10.35
9	A'	1524	1450	7.09
10	A'	1508	1435	1.05
11	A'	1501	1428	7.59
12	A'	1438	1368	7.32
13	A'	1400	1333	1.85
14	A'	1361	1295	21.75
15	A'	1278	1216	11.89
16	A'	1220	1161	2.47
17	A'	1155	1099	2.97
18	A'	1035	985	0.59
19	A'	998	950	2.53
20	A'	885	842	0.88
21	A'	794	756	1.87
22	A'	774	736	5.92
23	A'	528	502	1.16
24	A'	380	361	0.50
25	A'	256	243	0.95
26	A'	246	234	0.54
27	A'	184	175	1.98
28	A"	3164	3011	15.53
29	A"	3147	2994	12.99
30	A"	3139	2987	9.52
31	A"	3109	2958	12.62
32	A"	3062	2913	29.54
33	A"	1514	1440	0.75
34	A"	1500	1427	0.75
35	A"	1420	1352	11.07
36	A"	1382	1315	0.71
37	A"	1328	1263	0.02
38	A"	1228	1168	2.49
39	A"	1115	1061	0.18
40	A"	993	944	0.11
41	A"	963	916	0.90
42	A"	930	885	0.39
43	A"	775	738	3.08
44	A"	370	352	0.01
45	A"	244	232	0.12
46	A"	170	162	16.86
47	A"	98	94	1.40
48	A"	50	48	9.05

Unscaled Zero Point Vibrational Energy (zpe) 35497.3 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33775.7 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
0.19858	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	0.660	0.000
H2	1.894	1.698	0.000
S3	-2.534	-0.268	0.000
H4	-2.926	-1.553	0.000
C5	-0.730	-0.581	0.000
C6	0.000	0.757	0.000
C7	2.080	-0.009	1.261
C8	2.080	-0.009	-1.261
H9	-0.474	-1.165	0.887
H10	-0.474	-1.165	-0.887
H11	-0.318	1.331	-0.878
H12	-0.318	1.331	0.878
H13	3.172	0.055	-1.293
H14	3.172	0.055	1.293
H15	1.818	-1.071	1.301
H16	1.818	-1.071	-1.301
H17	1.691	0.466	2.166
H18	1.691	0.466	-2.166

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0978	4.1730	4.9800	2.5826	1.5378	1.5285	1.5285	2.8552	2.8552	2.1571	2.1571	2.1723	2.1723	2.1842	2.1842	2.1807	2.1807
H2	1.0978		4.8447	5.8142	3.4756	2.1148	2.1302	2.1302	3.8195	3.8195	2.4080	2.4080	2.4502	2.4502	3.0600	3.0600	2.5004	2.5004
S3	4.1730	4.8447		1.3436	1.8310	2.7333	4.7904	4.7904	2.4153	2.4153	2.8704	2.8704	5.8590	5.8590	4.6128	4.6128	4.8043	4.8043
H4	4.9800	5.8142	1.3436		2.4018	3.7284	5.3891	5.3891	2.6366	2.6366	3.9868	3.9868	6.4377	6.4377	4.9434	4.9434	5.4855	5.4855
C5	2.5826	3.4756	1.8310	2.4018		1.5248	3.1330	3.1330	1.0919	1.0919	2.1446	2.1446	4.1592	4.1592	2.9027	2.9027	3.4134	3.4134
C6	1.5378	2.1148	2.7333	3.7284	1.5248		2.5506	2.5506	2.1693	2.1693	1.0961	1.0961	3.4965	3.4965	2.8882	2.8882	2.7637	2.7637
C7	1.5285	2.1302	4.7904	5.3891	3.1330	2.5506		2.5223	2.8286	3.5318	3.4820	2.7739	2.7786	1.0935	1.0944	2.7861	1.0939	3.4821
C8	1.5285	2.1302	4.7904	5.3891	3.1330	2.5506	2.5223		3.5318	2.8286	2.7739	3.4820	1.0935	2.7786	2.7861	1.0944	3.4821	1.0939
H9	2.8552	3.8195	2.4153	2.6366	1.0919	2.1693	2.8286	3.5318		1.7733	3.0610	2.5011	4.4193	3.8656	2.3312	3.1701	2.9975	4.0826
H10	2.8552	3.8195	2.4153	2.6366	1.0919	2.1693	3.5318	2.8286	1.7733		2.5011	3.0610	3.8656	4.4193	3.1701	2.3312	4.0826	2.9975
H11	2.1571	2.4080	2.8704	3.9868	2.1446	1.0961	3.4820	2.7739	3.0610	2.5011		1.7563	3.7387	4.3036	3.8837	3.2422	3.7489	2.5386
H12	2.1571	2.4080	2.8704	3.9868	2.1446	1.0961	2.7739	3.4820	2.5011	3.0610	1.7563		4.3036	3.7387	3.2422	3.8837	2.5386	3.7489
H13	2.1723	2.4502	5.8590	6.4377	4.1592	3.4965	2.7786	1.0935	4.4193	3.8656	3.7387	4.3036		2.5869	3.1356	1.7604	3.7857	1.7672
H14	2.1723	2.4502	5.8590	6.4377	4.1592	3.4965	1.0935	2.7786	3.8656	4.4193	4.3036	3.7387	2.5869		1.7604	3.1356	1.7672	3.7857
H15	2.1842	3.0600	4.6128	4.9434	2.9027	2.8882	1.0944	2.7861	2.3312	3.1701	3.8837	3.2422	3.1356	1.7604		2.6027	1.7681	3.7952
H16	2.1842	3.0600	4.6128	4.9434	2.9027	2.8882	2.7861	1.0944	3.1701	2.3312	3.2422	3.8837	1.7604	3.1356	2.6027		3.7952	1.7681
H17	2.1807	2.5004	4.8043	5.4855	3.4134	2.7637	1.0939	3.4821	2.9975	4.0826	3.7489	2.5386	3.7857	1.7672	1.7681	3.7952		4.3328
H18	2.1807	2.5004	4.8043	5.4855	3.4134	2.7637	3.4821	1.0939	4.0826	2.9975	2.5386	3.7489	1.7672	3.7857	3.7952	1.7681	4.3328

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	114.982	C1	C6	H11	108.808
C1	C6	H12	108.808	C1	C7	H14	110.795
C1	C7	H15	111.695	C1	C7	H17	111.446
C1	C8	H13	110.795	C1	C8	H16	111.695
C1	C8	H18	111.446	H2	C1	C6	105.500
H2	C1	C7	107.270	H2	C1	C8	107.270
S3	C5	C6	108.740	S3	C5	H9	108.812
S3	C5	H10	108.812	H4	S3	C5	97.135
C5	C6	H11	108.718	C5	C6	H12	108.718
C6	C1	C7	112.577	C6	C1	C8	112.577
C6	C5	H9	110.919	C6	C5	H10	110.919
C7	C1	C8	111.194	H9	C5	H10	108.591
H11	C6	H12	106.475	H13	C8	H16	107.138
H13	C8	H18	107.774	H14	C7	H15	107.138
H14	C7	H17	107.774	H15	C7	H17	107.791
H16	C8	H18	107.791

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	-0.125
2	H	0.131
3	S	-0.052
4	H	0.069
5	C	-0.403
6	C	-0.245
7	C	-0.385
8	C	-0.385
9	H	0.166
10	H	0.166
11	H	0.142
12	H	0.142
13	H	0.132
14	H	0.132
15	H	0.126
16	H	0.126
17	H	0.131
18	H	0.131

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

	x	y	z	Total
	1.652	-0.923	0.000	1.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.559	3.434	0.000
y	3.434	-44.471	0.000
z	0.000	0.000	-48.462

Traceless
	x	y	z
x	-4.093	3.434	0.000
y	3.434	5.040	0.000
z	0.000	0.000	-0.947

Polar
3z²-r²	-1.894
x²-y²	-6.088
xy	3.434
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>	308.951
(<r²>)^1/2	17.577

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-)