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	-595.968002
Energy at 298.15K	-595.980823
Nuclear repulsion energy	306.429078

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	3144	3000	19.38
2	A	3136	2993	33.87
3	A	3129	2986	57.53
4	A	3125	2982	62.01
5	A	3121	2979	12.13
6	A	3078	2937	24.42
7	A	3073	2933	22.51
8	A	3055	2916	28.11
9	A	3053	2913	38.97
10	A	3042	2903	17.72
11	A	3034	2896	4.59
12	A	2672	2550	13.54
13	A	1531	1461	12.80
14	A	1522	1452	16.04
15	A	1520	1451	4.63
16	A	1518	1449	0.87
17	A	1502	1434	3.30
18	A	1494	1426	6.99
19	A	1432	1367	7.11
20	A	1431	1366	11.10
21	A	1403	1339	2.31
22	A	1393	1329	2.10
23	A	1342	1281	0.31
24	A	1328	1267	16.18
25	A	1294	1235	5.87
26	A	1245	1188	8.52
27	A	1196	1141	0.55
28	A	1161	1108	3.52
29	A	1106	1056	2.87
30	A	1064	1015	1.09
31	A	1042	994	2.56
32	A	990	945	6.65
33	A	957	913	1.30
34	A	909	867	4.14
35	A	882	841	2.45
36	A	807	770	0.25
37	A	795	759	8.81
38	A	731	698	1.32
39	A	459	438	0.25
40	A	404	385	0.08
41	A	382	365	1.31
42	A	255	243	0.31
43	A	247	235	0.10
44	A	208	198	0.05
45	A	202	192	1.86
46	A	152	145	19.55
47	A	93	89	1.18
48	A	59	56	7.91

Unscaled Zero Point Vibrational Energy (zpe) 35355.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 33743.3 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
0.15024	0.05048	0.04035

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	1.893	0.012
H2	-1.014	2.090	-0.336
H3	0.033	2.125	1.081
H4	0.666	2.594	-0.499
S5	-2.205	-0.402	-0.157
H6	-2.665	-1.527	0.426
C7	-0.484	-0.548	0.455
H8	-0.470	-0.373	1.534
H9	-0.148	-1.567	0.264
C10	0.432	0.453	-0.246
H11	0.369	0.260	-1.325
C12	2.501	-1.095	-0.194
H13	3.569	-1.114	0.036
H14	2.045	-1.928	0.344
H15	2.394	-1.293	-1.264
C16	1.891	0.249	0.182
H17	2.485	1.047	-0.275
H18	1.972	0.404	1.265

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0914	1.0943	1.0925	3.1888	4.3567	2.5284	2.7702	3.4723	1.5258	2.1428	3.9012	4.6662	4.3464	4.1841	2.5102	2.6389	2.7693
H2	1.0914		1.7621	1.7618	2.7681	4.0484	2.8048	3.1397	3.8055	2.1865	2.4983	4.7456	5.6045	5.0958	4.8911	3.4777	3.6513	3.7841
H3	1.0943	1.7621		1.7657	3.5952	4.5870	2.7934	2.5875	3.7849	2.1719	3.0628	4.2525	4.9079	4.5847	4.7705	2.7888	3.0020	2.5986
H4	1.0925	1.7618	1.7657		4.1641	5.3792	3.4792	3.7715	4.3075	2.1690	2.4942	4.1311	4.7396	4.8023	4.3222	2.7315	2.3975	3.1000
S5	3.1888	2.7681	3.5952	4.1641		1.3477	1.8329	2.4228	2.4015	2.7737	2.9033	4.7576	5.8211	4.5437	4.8138	4.1612	4.9103	4.4855
H6	4.3567	4.0484	4.5870	5.3792	1.3477		2.3910	2.7160	2.5230	3.7365	3.9322	5.2214	6.2596	4.7278	5.3388	4.8957	5.7999	5.0924
C7	2.5284	2.8048	2.7934	3.4792	1.8329	2.3910		1.0931	1.0893	1.5267	2.1323	3.1032	4.1132	2.8829	3.4335	2.5194	3.4482	2.7555
H8	2.7702	3.1397	2.5875	3.7715	2.4228	2.7160	1.0931		1.7723	2.1592	3.0455	3.5120	4.3707	3.1874	4.1079	2.7902	3.7442	2.5763
H9	3.4723	3.8055	3.7849	4.3075	2.4015	2.5230	1.0893	1.7723		2.1616	2.4751	2.7294	3.7507	2.2236	2.9778	2.7309	3.7486	3.0624
C10	1.5258	2.1865	2.1719	2.1690	2.7737	3.7365	1.5267	2.1592	2.1616		1.0978	2.5844	3.5179	2.9357	2.8166	1.5339	2.1374	2.1581
H11	2.1428	2.4983	3.0628	2.4942	2.9033	3.9322	2.1323	3.0455	2.4751	1.0978		2.7678	3.7392	3.2221	2.5527	2.1419	2.4899	3.0495
C12	3.9012	4.7456	4.2525	4.1311	4.7576	5.2214	3.1032	3.5120	2.7294	2.5844	2.7678		1.0922	1.0922	1.0936	1.5232	2.1436	2.1579
H13	4.6662	5.6045	4.9079	4.7396	5.8211	6.2596	4.1132	4.3707	3.7507	3.5179	3.7392	1.0922		1.7547	1.7617	2.1673	2.4385	2.5234
H14	4.3464	5.0958	4.5847	4.8023	4.5437	4.7278	2.8829	3.1874	2.2236	2.9357	3.2221	1.0922	1.7547		1.7635	2.1889	3.0711	2.5090
H15	4.1841	4.8911	4.7705	4.3222	4.8138	5.3388	3.4335	4.1079	2.9778	2.8166	2.5527	1.0936	1.7617	1.7635		2.1736	2.5427	3.0752
C16	2.5102	3.4777	2.7888	2.7315	4.1612	4.8957	2.5194	2.7902	2.7309	1.5339	2.1419	1.5232	2.1673	2.1889	2.1736		1.0952	1.0970
H17	2.6389	3.6513	3.0020	2.3975	4.9103	5.7999	3.4482	3.7442	3.7486	2.1374	2.4899	2.1436	2.4385	3.0711	2.5427	1.0952		1.7463
H18	2.7693	3.7841	2.5986	3.1000	4.4855	5.0924	2.7555	2.5763	3.0624	2.1581	3.0495	2.1579	2.5234	2.5090	3.0752	1.0970	1.7463

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.849	C1	C10	H11	108.424
C1	C10	C16	110.251	H2	C1	H3	107.445
H2	C1	H4	107.556	H2	C1	C10	112.254
H3	C1	H4	107.691	H3	C1	C10	110.907
H4	C1	C10	110.788	S5	C7	H8	109.166
S5	C7	H9	107.811	S5	C7	C10	110.970
H6	S5	C7	96.289	C7	C10	H11	107.550
C7	C10	C16	110.803	H8	C7	H9	108.603
H8	C7	C10	109.907	H9	C7	C10	110.322
C10	C16	C12	115.423	C10	C16	H17	107.609
C10	C16	H18	109.103	H11	C10	C16	107.811
C12	C16	H17	108.800	C12	C16	H18	109.816
H13	C12	H14	106.891	H13	C12	H15	107.415
H13	C12	C16	110.849	H14	C12	H15	107.574
H14	C12	C16	112.593	H15	C12	C16	111.262
H17	C16	H18	105.619

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.647
2	H	0.252
3	H	0.220
4	H	0.226
5	S	-0.118
6	H	0.154
7	C	-0.587
8	H	0.250
9	H	0.267
10	C	-0.286
11	H	0.234
12	C	-0.664
13	H	0.229
14	H	0.223
15	H	0.224
16	C	-0.422
17	H	0.226
18	H	0.217

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

	x	y	z	Total
	1.501	-0.714	0.806	1.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.122	2.570	-1.639
y	2.570	-46.343	-1.861
z	-1.639	-1.861	-48.492

Traceless
	x	y	z
x	-2.705	2.570	-1.639
y	2.570	2.964	-1.861
z	-1.639	-1.861	-0.259

Polar
3z²-r²	-0.519
x²-y²	-3.779
xy	2.570
xz	-1.639
yz	-1.861

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>	286.064
(<r²>)^1/2	16.913

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-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, 2-methyl-)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)