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	-595.953558
Energy at 298.15K	-595.966348
Nuclear repulsion energy	305.902556

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	3153	3022	11.45
2	A	3143	3012	32.31
3	A	3138	3007	34.53
4	A	3133	3003	49.41
5	A	3128	2998	17.72
6	A	3087	2958	17.57
7	A	3074	2946	22.84
8	A	3055	2927	30.26
9	A	3051	2924	39.16
10	A	3044	2917	8.40
11	A	3037	2911	5.54
12	A	2711	2598	3.80
13	A	1487	1425	10.48
14	A	1481	1419	3.56
15	A	1480	1418	11.18
16	A	1477	1415	1.04
17	A	1467	1406	2.01
18	A	1457	1397	6.16
19	A	1402	1343	4.15
20	A	1400	1341	12.24
21	A	1379	1321	1.53
22	A	1367	1310	0.72
23	A	1316	1261	0.88
24	A	1295	1241	7.82
25	A	1261	1209	4.24
26	A	1221	1170	7.19
27	A	1184	1135	0.53
28	A	1150	1102	2.34
29	A	1089	1044	0.77
30	A	1057	1013	0.69
31	A	1029	986	1.96
32	A	972	932	5.13
33	A	949	909	1.04
34	A	896	859	3.08
35	A	866	830	0.96
36	A	798	765	1.52
37	A	789	756	7.92
38	A	725	695	0.85
39	A	457	438	0.16
40	A	402	385	0.07
41	A	380	364	0.91
42	A	250	240	0.11
43	A	242	232	0.31
44	A	204	196	0.05
45	A	199	191	1.40
46	A	147	141	11.53
47	A	97	93	0.42
48	A	60	58	6.51

Unscaled Zero Point Vibrational Energy (zpe) 35093.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33630.2 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/aug-cc-pVDZ

A	B	C
0.15000	0.05032	0.04025

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	1.894	0.009
H2	-1.024	2.081	-0.335
H3	0.040	2.131	1.081
H4	0.663	2.594	-0.516
S5	-2.209	-0.400	-0.156
H6	-2.670	-1.546	0.393
C7	-0.482	-0.549	0.460
H8	-0.471	-0.369	1.543
H9	-0.149	-1.573	0.268
C10	0.434	0.452	-0.243
H11	0.371	0.255	-1.325
C12	2.505	-1.094	-0.199
H13	3.574	-1.117	0.044
H14	2.037	-1.934	0.329
H15	2.405	-1.279	-1.277
C16	1.893	0.248	0.186
H17	2.488	1.053	-0.270
H18	1.971	0.396	1.275

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0966	1.0992	1.0973	3.1895	4.3726	2.5307	2.7747	3.4797	1.5269	2.1457	3.9042	4.6734	4.3478	4.1834	2.5143	2.6408	2.7804
H2	1.0966		1.7724	1.7720	2.7561	4.0503	2.8006	3.1366	3.8055	2.1884	2.5024	4.7489	5.6139	5.0923	4.8921	3.4843	3.6601	3.7950
H3	1.0992	1.7724		1.7756	3.6053	4.6203	2.8002	2.5935	3.7969	2.1746	3.0695	4.2561	4.9109	4.5910	4.7729	2.7892	2.9967	2.6032
H4	1.0973	1.7720	1.7756		4.1647	5.3929	3.4847	3.7825	4.3172	2.1720	2.4930	4.1349	4.7503	4.8071	4.3145	2.7405	2.4020	3.1227
S5	3.1895	2.7561	3.6053	4.1647		1.3521	1.8390	2.4303	2.4077	2.7782	2.9071	4.7645	5.8308	4.5400	4.8286	4.1670	4.9180	4.4889
H6	4.3726	4.0503	4.6203	5.3929	1.3521		2.4057	2.7468	2.5246	3.7463	3.9301	5.2285	6.2691	4.7233	5.3498	4.9082	5.8144	5.1079
C7	2.5307	2.8006	2.8002	3.4847	1.8390	2.4057		1.0979	1.0939	1.5281	2.1356	3.1072	4.1174	2.8778	3.4478	2.5207	3.4528	2.7521
H8	2.7747	3.1366	2.5935	3.7825	2.4303	2.7468	1.0979		1.7828	2.1641	3.0538	3.5238	4.3789	3.1958	4.1297	2.7953	3.7505	2.5732
H9	3.4797	3.8055	3.7969	4.3172	2.4077	2.5246	1.0939	1.7828		2.1679	2.4795	2.7367	3.7578	2.2162	2.9995	2.7374	3.7600	3.0630
C10	1.5269	2.1884	2.1746	2.1720	2.7782	3.7463	1.5281	2.1641	2.1679		1.1019	2.5845	3.5221	2.9306	2.8193	1.5345	2.1405	2.1607
H11	2.1457	2.5024	3.0695	2.4930	2.9071	3.9301	2.1356	3.0538	2.4795	1.1019		2.7642	3.7440	3.2097	2.5476	2.1451	2.4969	3.0561
C12	3.9042	4.7489	4.2561	4.1349	4.7645	5.2285	3.1072	3.5238	2.7367	2.5845	2.7642		1.0970	1.0971	1.0986	1.5246	2.1480	2.1624
H13	4.6734	5.6139	4.9109	4.7503	5.8308	6.2691	4.1174	4.3789	3.7578	3.5221	3.7440	1.0970		1.7644	1.7717	2.1705	2.4467	2.5248
H14	4.3478	5.0923	4.5910	4.8071	4.5400	4.7233	2.8778	3.1958	2.2162	2.9306	3.2097	1.0971	1.7644		1.7737	2.1918	3.0795	2.5152
H15	4.1834	4.8921	4.7729	4.3145	4.8286	5.3498	3.4478	4.1297	2.9995	2.8193	2.5476	1.0986	1.7717	1.7737		2.1760	2.5412	3.0829
C16	2.5143	3.4843	2.7892	2.7405	4.1670	4.9082	2.5207	2.7953	2.7374	1.5345	2.1451	1.5246	2.1705	2.1918	2.1760		1.0995	1.1013
H17	2.6408	3.6601	2.9967	2.4020	4.9180	5.8144	3.4528	3.7505	3.7600	2.1405	2.4969	2.1480	2.4467	3.0795	2.5412	1.0995		1.7562
H18	2.7804	3.7950	2.6032	3.1227	4.4889	5.1079	2.7521	2.5732	3.0630	2.1607	3.0561	2.1624	2.5248	2.5152	3.0829	1.1013	1.7562

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	111.866	C1	C10	H11	108.339
C1	C10	C16	110.433	H2	C1	H3	107.639
H2	C1	H4	107.746	H2	C1	C10	112.015
H3	C1	H4	107.870	H3	C1	C10	110.750
H4	C1	C10	110.654	S5	C7	H8	109.066
S5	C7	H9	107.626	S5	C7	C10	110.857
H6	S5	C7	96.664	C7	C10	H11	107.479
C7	C10	C16	110.781	H8	C7	H9	108.867
H8	C7	C10	109.916	H9	C7	C10	110.450
C10	C16	C12	115.313	C10	C16	H17	107.566
C10	C16	H18	109.012	H11	C10	C16	107.780
C12	C16	H17	108.808	C12	C16	H18	109.822
H13	C12	H14	107.058	H13	C12	H15	107.594
H13	C12	C16	110.717	H14	C12	H15	107.764
H14	C12	C16	112.424	H15	C12	C16	111.063
H17	C16	H18	105.883

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.698
2	H	-0.172
3	H	-0.055
4	H	-0.136
5	S	0.154
6	H	0.063
7	C	0.499
8	H	-0.216
9	H	-0.304
10	C	-0.368
11	H	-0.483
12	C	0.486
13	H	-0.149
14	H	-0.136
15	H	-0.118
16	C	0.810
17	H	-0.310
18	H	-0.262

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

	x	y	z	Total
	1.513	-0.571	0.684	1.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.229	2.139	-1.335
y	2.139	-46.364	-1.663
z	-1.335	-1.663	-48.290

Traceless
	x	y	z
x	-2.902	2.139	-1.335
y	2.139	2.895	-1.663
z	-1.335	-1.663	0.007

Polar
3z²-r²	0.014
x²-y²	-3.865
xy	2.139
xz	-1.335
yz	-1.663

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

	x	y	z
x	14.854	0.177	0.120
y	0.177	12.421	0.052
z	0.120	0.052	10.890

<r²> (average value of r²) Å²

<r²>	286.727
(<r²>)^1/2	16.933

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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