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	-595.988869
Energy at 298.15K	-596.001665
Nuclear repulsion energy	306.273209

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	3142	3006	15.43
2	A	3135	2999	29.45
3	A	3127	2991	39.97
4	A	3123	2988	56.10
5	A	3119	2984	14.56
6	A	3076	2942	20.45
7	A	3070	2937	21.07
8	A	3051	2919	27.41
9	A	3048	2916	33.62
10	A	3038	2906	16.97
11	A	3029	2898	3.16
12	A	2722	2604	5.37
13	A	1510	1445	11.11
14	A	1503	1437	6.14
15	A	1502	1437	9.28
16	A	1500	1435	3.54
17	A	1488	1423	3.10
18	A	1479	1415	6.68
19	A	1417	1356	2.15
20	A	1416	1355	14.83
21	A	1393	1333	2.10
22	A	1381	1321	1.50
23	A	1331	1273	0.34
24	A	1314	1257	14.34
25	A	1280	1225	6.71
26	A	1235	1181	7.77
27	A	1189	1138	0.49
28	A	1157	1106	3.23
29	A	1097	1050	2.34
30	A	1057	1011	1.20
31	A	1035	991	2.65
32	A	983	941	6.47
33	A	952	911	1.02
34	A	904	865	4.10
35	A	877	839	2.26
36	A	806	771	0.31
37	A	793	758	8.90
38	A	729	698	1.24
39	A	457	437	0.22
40	A	399	382	0.08
41	A	378	362	1.14
42	A	251	240	0.08
43	A	240	230	0.42
44	A	203	194	0.22
45	A	198	189	1.56
46	A	151	145	18.16
47	A	95	91	0.64
48	A	60	57	8.35

Unscaled Zero Point Vibrational Energy (zpe) 35218.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33693.2 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
0.14928	0.05043	0.04036

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	0.014	1.900	0.001
H2	-1.009	2.090	-0.328
H3	0.071	2.148	1.066
H4	0.673	2.585	-0.538
S5	-2.204	-0.406	-0.167
H6	-2.683	-1.496	0.458
C7	-0.493	-0.530	0.480
H8	-0.500	-0.316	1.552
H9	-0.152	-1.553	0.327
C10	0.433	0.451	-0.237
H11	0.366	0.243	-1.313
C12	2.498	-1.102	-0.208
H13	3.560	-1.137	0.046
H14	2.020	-1.944	0.297
H15	2.410	-1.267	-1.285
C16	1.890	0.238	0.192
H17	2.487	1.042	-0.251
H18	1.966	0.372	1.278

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0915	1.0945	1.0924	3.2044	4.3605	2.5280	2.7532	3.4722	1.5266	2.1438	3.9011	4.6679	4.3450	4.1740	2.5133	2.6286	2.7877
H2	1.0915		1.7641	1.7650	2.7723	4.0346	2.7899	3.0958	3.7992	2.1842	2.5042	4.7429	5.6052	5.0823	4.8859	3.4790	3.6495	3.7918
H3	1.0945	1.7641		1.7675	3.6362	4.6077	2.7989	2.5760	3.7808	2.1700	3.0619	4.2511	4.8989	4.5967	4.7604	2.7789	2.9649	2.6057
H4	1.0924	1.7650	1.7675		4.1665	5.3763	3.4783	3.7629	4.3072	2.1684	2.4860	4.1269	4.7463	4.7979	4.2915	2.7431	2.3985	3.1411
S5	3.2044	2.7723	3.6362	4.1665		1.3446	1.8339	2.4227	2.4024	2.7734	2.8881	4.7535	5.8138	4.5189	4.8252	4.1603	4.9100	4.4816
H6	4.3605	4.0346	4.6077	5.3763	1.3446		2.3937	2.7117	2.5352	3.7391	3.9319	5.2387	6.2667	4.7269	5.3884	4.8981	5.8026	5.0768
C7	2.5280	2.7899	2.7989	3.4783	1.8339	2.3937		1.0930	1.0892	1.5277	2.1334	3.1218	4.1207	2.8887	3.4767	2.5204	3.4474	2.7380
H8	2.7532	3.0958	2.5760	3.7629	2.4227	2.7117	1.0930		1.7751	2.1587	3.0449	3.5638	4.4069	3.2512	4.1739	2.8053	3.7436	2.5747
H9	3.4722	3.7992	3.7808	4.3072	2.4024	2.5352	1.0892	1.7751		2.1626	2.4869	2.7410	3.7456	2.2067	3.0408	2.7197	3.7460	3.0160
C10	1.5266	2.1842	2.1700	2.1684	2.7734	3.7391	1.5277	2.1587	2.1626		1.0976	2.5840	3.5185	2.9221	2.8214	1.5344	2.1375	2.1572
H11	2.1438	2.5042	3.0619	2.4860	2.8881	3.9319	2.1334	3.0449	2.4869	1.0976		2.7519	3.7346	3.1792	2.5413	2.1417	2.5025	3.0476
C12	3.9011	4.7429	4.2511	4.1269	4.7535	5.2387	3.1218	3.5638	2.7410	2.5840	2.7519		1.0921	1.0922	1.0935	1.5241	2.1443	2.1591
H13	4.6679	5.6052	4.8989	4.7463	5.8138	6.2667	4.1207	4.4069	3.7456	3.5185	3.7346	1.0921		1.7567	1.7636	2.1673	2.4470	2.5167
H14	4.3450	5.0823	4.5967	4.7979	4.5189	4.7269	2.8887	3.2512	2.2067	2.9221	3.1792	1.0922	1.7567		1.7646	2.1877	3.0715	2.5154
H15	4.1740	4.8859	4.7604	4.2915	4.8252	5.3884	3.4767	4.1739	3.0408	2.8214	2.5413	1.0935	1.7636	1.7646		2.1717	2.5316	3.0746
C16	2.5133	3.4790	2.7789	2.7431	4.1603	4.8981	2.5204	2.8053	2.7197	1.5344	2.1417	1.5241	2.1673	2.1877	2.1717		1.0949	1.0969
H17	2.6286	3.6495	2.9649	2.3985	4.9100	5.8026	3.4474	3.7436	3.7460	2.1375	2.5025	2.1443	2.4470	3.0715	2.5316	1.0949		1.7484
H18	2.7877	3.7918	2.6057	3.1411	4.4816	5.0768	2.7380	2.5747	3.0160	2.1572	3.0476	2.1591	2.5167	2.5154	3.0746	1.0969	1.7484

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	111.720	C1	C10	H11	108.457
C1	C10	C16	110.382	H2	C1	H3	107.610
H2	C1	H4	107.837	H2	C1	C10	112.010
H3	C1	H4	107.845	H3	C1	C10	110.688
H4	C1	C10	110.686	S5	C7	H8	109.103
S5	C7	H9	107.813	S5	C7	C10	110.857
H6	S5	C7	96.506	C7	C10	H11	107.579
C7	C10	C16	110.787	H8	C7	H9	108.871
H8	C7	C10	109.804	H9	C7	C10	110.340
C10	C16	C12	115.314	C10	C16	H17	107.589
C10	C16	H18	108.995	H11	C10	C16	107.764
C12	C16	H17	108.814	C12	C16	H18	109.862
H13	C12	H14	107.066	H13	C12	H15	107.589
H13	C12	C16	110.793	H14	C12	H15	107.672
H14	C12	C16	112.432	H15	C12	C16	111.064
H17	C16	H18	105.823

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.295
2	H	0.143
3	H	0.118
4	H	0.123
5	S	-0.056
6	H	0.083
7	C	-0.384
8	H	0.165
9	H	0.175
10	C	-0.274
11	H	0.155
12	C	-0.323
13	H	0.126
14	H	0.117
15	H	0.122
16	C	-0.250
17	H	0.131
18	H	0.125

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

	x	y	z	Total
	1.472	-0.642	0.845	1.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.857	2.382	-1.747
y	2.382	-46.366	-1.867
z	-1.747	-1.867	-48.263

Traceless
	x	y	z
x	-2.543	2.382	-1.747
y	2.382	2.694	-1.867
z	-1.747	-1.867	-0.151

Polar
3z²-r²	-0.302
x²-y²	-3.492
xy	2.382
xz	-1.747
yz	-1.867

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

	x	y	z
x	13.330	0.293	0.260
y	0.293	10.806	-0.311
z	0.260	-0.311	9.281

<r²> (average value of r²) Å²

<r²>	286.224
(<r²>)^1/2	16.918

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-)