CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-595.982728
Energy at 298.15K
HF Energy	-595.982728
Nuclear repulsion energy	302.322613

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2981	58.55
2	A'	3117	2980	65.99
3	A'	3092	2956	19.49
4	A'	3054	2920	26.68
5	A'	3044	2910	15.97
6	A'	3040	2906	7.03
7	A'	2718	2599	4.60
8	A'	1517	1450	8.93
9	A'	1509	1443	13.11
10	A'	1489	1423	0.87
11	A'	1483	1417	5.75
12	A'	1433	1370	8.52
13	A'	1396	1335	0.44
14	A'	1357	1297	16.22
15	A'	1266	1210	6.61
16	A'	1217	1164	2.47
17	A'	1154	1103	2.01
18	A'	1031	985	0.55
19	A'	992	949	1.29
20	A'	877	838	0.51
21	A'	790	755	1.97
22	A'	769	735	4.99
23	A'	539	515	0.72
24	A'	389	372	0.35
25	A'	253	242	1.03
26	A'	241	231	0.08
27	A'	185	177	1.71
28	A"	3150	3011	12.76
29	A"	3116	2979	14.19
30	A"	3111	2974	10.20
31	A"	3087	2951	14.13
32	A"	3041	2907	32.87
33	A"	1497	1431	1.13
34	A"	1493	1427	0.50
35	A"	1416	1354	12.01
36	A"	1379	1318	0.39
37	A"	1323	1265	0.03
38	A"	1220	1166	2.95
39	A"	1102	1053	0.10
40	A"	985	942	0.04
41	A"	957	915	0.61
42	A"	934	893	0.10
43	A"	760	727	2.32
44	A"	369	352	0.00
45	A"	220	210	0.01
46	A"	101	97	2.81
47	A"	84	80	1.25
48	A"	102i	98i	16.87

Unscaled Zero Point Vibrational Energy (zpe) 35154.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 33608.0 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 wB97X-D/cc-pVTZ

A	B	C
0.19918	0.04021	0.03753

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.604	-0.466	0.000
H2	2.538	0.104	0.000
S3	-2.127	1.404	0.000
H4	-3.251	0.672	0.000
C5	-0.936	0.017	0.000
C6	0.480	0.583	0.000
C7	1.604	-1.331	1.260
C8	1.604	-1.331	-1.260
H9	-1.113	-0.591	0.885
H10	-1.113	-0.591	-0.885
H11	0.598	1.226	-0.876
H12	0.598	1.226	0.876
H13	2.492	-1.963	-1.293
H14	2.492	-1.963	1.293
H15	0.736	-1.991	1.291
H16	0.736	-1.991	-1.291
H17	1.594	-0.719	2.163
H18	1.594	-0.719	-2.163

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0937	4.1738	4.9864	2.5859	1.5378	1.5278	1.5278	2.8600	2.8600	2.1543	2.1543	2.1683	2.1683	2.1782	2.1782	2.1777	2.1777
H2	1.0937		4.8427	5.8161	3.4750	2.1131	2.1251	2.1251	3.8196	3.8196	2.4056	2.4056	2.4387	2.4387	3.0496	3.0496	2.4991	2.4991
S3	4.1738	4.8427		1.3411	1.8283	2.7331	4.7946	4.7946	2.4065	2.4065	2.8683	2.8683	5.8607	5.8607	4.6245	4.6245	4.7993	4.7993
H4	4.9864	5.8161	1.3411		2.4052	3.7313	5.4005	5.4005	2.6358	2.6358	3.9861	3.9861	6.4492	6.4492	4.9643	4.9643	5.4848	5.4848
C5	2.5859	3.4750	1.8283	2.4052		1.5247	3.1395	3.1395	1.0876	1.0876	2.1409	2.1409	4.1648	4.1648	2.9139	2.9139	3.4092	3.4092
C6	1.5378	2.1131	2.7331	3.7313	1.5247		2.5520	2.5520	2.1667	2.1667	1.0930	1.0930	3.4934	3.4934	2.8903	2.8903	2.7594	2.7594
C7	1.5278	2.1251	4.7946	5.4005	3.1395	2.5520		2.5194	2.8406	3.5393	3.4796	2.7739	2.7756	1.0907	1.0914	2.7738	1.0912	3.4770
C8	1.5278	2.1251	4.7946	5.4005	3.1395	2.5520	2.5194		3.5393	2.8406	2.7739	3.4796	1.0907	2.7756	2.7738	1.0914	3.4770	1.0912
H9	2.8600	3.8196	2.4065	2.6358	1.0876	2.1667	2.8406	3.5393		1.7693	3.0539	2.4955	4.4293	3.8786	2.3539	3.1793	2.9962	4.0782
H10	2.8600	3.8196	2.4065	2.6358	1.0876	2.1667	3.5393	2.8406	1.7693		2.4955	3.0539	3.8786	4.4293	3.1793	2.3539	4.0782	2.9962
H11	2.1543	2.4056	2.8683	3.9861	2.1409	1.0930	3.4796	2.7739	3.0539	2.4955		1.7516	3.7324	4.2965	3.8805	3.2461	3.7426	2.5356
H12	2.1543	2.4056	2.8683	3.9861	2.1409	1.0930	2.7739	3.4796	2.4955	3.0539	1.7516		4.2965	3.7324	3.2461	3.8805	2.5356	3.7426
H13	2.1683	2.4387	5.8607	6.4492	4.1648	3.4934	2.7756	1.0907	4.4293	3.8786	3.7324	4.2965		2.5857	3.1240	1.7565	3.7814	1.7643
H14	2.1683	2.4387	5.8607	6.4492	4.1648	3.4934	1.0907	2.7756	3.8786	4.4293	4.2965	3.7324	2.5857		1.7565	3.1240	1.7643	3.7814
H15	2.1782	3.0496	4.6245	4.9643	2.9139	2.8903	1.0914	2.7738	2.3539	3.1793	3.8805	3.2461	3.1240	1.7565		2.5812	1.7653	3.7793
H16	2.1782	3.0496	4.6245	4.9643	2.9139	2.8903	2.7738	1.0914	3.1793	2.3539	3.2461	3.8805	1.7565	3.1240	2.5812		3.7793	1.7653
H17	2.1777	2.4991	4.7993	5.4848	3.4092	2.7594	1.0912	3.4770	2.9962	4.0782	3.7426	2.5356	3.7814	1.7643	1.7653	3.7793		4.3260
H18	2.1777	2.4991	4.7993	5.4848	3.4092	2.7594	3.4770	1.0912	4.0782	2.9962	2.5356	3.7426	1.7643	3.7814	3.7793	1.7653	4.3260

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	115.213	C1	C6	H11	108.772
C1	C6	H12	108.772	C1	C7	H14	110.696
C1	C7	H15	111.447	C1	C7	H17	111.417
C1	C8	H13	110.696	C1	C8	H16	111.447
C1	C8	H18	111.417	H2	C1	C6	105.594
H2	C1	C7	107.151	H2	C1	C8	107.151
S3	C5	C6	108.861	S3	C5	H9	108.555
S3	C5	H10	108.555	H4	S3	C5	97.545
C5	C6	H11	108.618	C5	C6	H12	108.618
C6	C1	C7	112.702	C6	C1	C8	112.702
C6	C5	H9	110.973	C6	C5	H10	110.973
C7	C1	C8	111.071	H9	C5	H10	108.859
H11	C6	H12	106.504	H13	C8	H16	107.216
H13	C8	H18	107.921	H14	C7	H15	107.216
H14	C7	H17	107.921	H15	C7	H17	107.966
H16	C8	H18	107.966

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.063
2	H	0.104
3	S	-0.175
4	H	0.097
5	C	-0.200
6	C	-0.200
7	C	-0.306
8	C	-0.306
9	H	0.119
10	H	0.119
11	H	0.115
12	H	0.115
13	H	0.100
14	H	0.100
15	H	0.089
16	H	0.089
17	H	0.101
18	H	0.101

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

	x	y	z	Total
	0.783	-1.570	0.000	1.754
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.654	3.524	0.000
y	3.524	-50.445	0.000
z	0.000	0.000	-48.929

Traceless
	x	y	z
x	4.033	3.524	0.000
y	3.524	-3.153	0.000
z	0.000	0.000	-0.880

Polar
3z²-r²	-1.759
x²-y²	4.790
xy	3.524
xz	0.000
yz	0.000

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

	x	y	z
x	13.240	-1.682	0.000
y	-1.682	11.503	0.000
z	0.000	0.000	10.396

<r²> (average value of r²) Å²

<r²>	307.955
(<r²>)^1/2	17.549

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

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