CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-595.870895
Energy at 298.15K	-595.883704
Nuclear repulsion energy	306.551093

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3010	18.94
2	A	3140	3004	29.83
3	A	3136	3000	30.29
4	A	3132	2996	52.86
5	A	3127	2992	17.75
6	A	3083	2949	19.64
7	A	3070	2937	25.71
8	A	3056	2923	26.85
9	A	3051	2918	39.86
10	A	3042	2910	20.17
11	A	3034	2902	6.71
12	A	2718	2601	11.44
13	A	1506	1440	10.84
14	A	1500	1435	14.62
15	A	1498	1433	5.55
16	A	1496	1431	0.72
17	A	1482	1418	2.44
18	A	1474	1410	7.02
19	A	1413	1352	5.99
20	A	1411	1350	11.69
21	A	1383	1323	2.01
22	A	1372	1313	1.98
23	A	1321	1264	0.78
24	A	1306	1249	14.90
25	A	1277	1222	2.98
26	A	1226	1172	8.47
27	A	1183	1132	0.57
28	A	1148	1099	3.36
29	A	1096	1048	1.31
30	A	1055	1009	0.72
31	A	1029	984	2.14
32	A	976	934	5.82
33	A	950	909	1.36
34	A	901	862	3.86
35	A	869	832	1.16
36	A	798	763	0.72
37	A	790	755	8.18
38	A	726	694	0.88
39	A	450	431	0.11
40	A	397	379	0.15
41	A	377	361	1.27
42	A	258	247	0.49
43	A	243	232	0.09
44	A	209	200	0.63
45	A	201	192	1.41
46	A	172	164	18.70
47	A	95	91	1.33
48	A	65	62	4.10

Unscaled Zero Point Vibrational Energy (zpe) 35192.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 33665.1 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 B1B95/6-31+G**

A	B	C
0.15090	0.05052	0.04039

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	1.889	0.013
H2	-1.032	2.072	-0.332
H3	0.021	2.114	1.084
H4	0.646	2.596	-0.499
S5	-2.203	-0.401	-0.151
H6	-2.652	-1.551	0.376
C7	-0.479	-0.557	0.449
H8	-0.455	-0.388	1.531
H9	-0.142	-1.574	0.248
C10	0.432	0.452	-0.250
H11	0.371	0.260	-1.330
C12	2.506	-1.087	-0.192
H13	3.573	-1.106	0.046
H14	2.043	-1.919	0.344
H15	2.403	-1.283	-1.264
C16	1.891	0.257	0.182
H17	2.482	1.058	-0.277
H18	1.965	0.412	1.266

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0927	1.0954	1.0934	3.1733	4.3515	2.5275	2.7720	3.4733	1.5268	2.1453	3.9035	4.6712	4.3394	4.1856	2.5124	2.6444	2.7678
H2	1.0927		1.7658	1.7664	2.7419	4.0315	2.7977	3.1395	3.7981	2.1854	2.4994	4.7455	5.6081	5.0835	4.8911	3.4791	3.6580	3.7811
H3	1.0954	1.7658		1.7691	3.5769	4.5912	2.7901	2.5856	3.7851	2.1706	3.0639	4.2486	4.9054	4.5716	4.7671	2.7857	3.0041	2.5904
H4	1.0934	1.7664	1.7691		4.1500	5.3709	3.4794	3.7733	4.3095	2.1697	2.4953	4.1377	4.7508	4.8010	4.3266	2.7358	2.4052	3.1024
S5	3.1733	2.7419	3.5769	4.1500		1.3427	1.8323	2.4256	2.4055	2.7711	2.9070	4.7593	5.8222	4.5362	4.8199	4.1599	4.9085	4.4771
H6	4.3515	4.0315	4.5912	5.3709	1.3427		2.3912	2.7412	2.5141	3.7301	3.9150	5.2104	6.2498	4.7094	5.3211	4.8937	5.7960	5.0960
C7	2.5275	2.7977	2.7901	3.4794	1.8323	2.3912		1.0947	1.0908	1.5280	2.1338	3.0990	4.1087	2.8680	3.4302	2.5200	3.4498	2.7532
H8	2.7720	3.1395	2.5856	3.7733	2.4256	2.7412	1.0947		1.7749	2.1590	3.0468	3.4963	4.3524	3.1606	4.0958	2.7820	3.7395	2.5629
H9	3.4733	3.7981	3.7851	4.3095	2.4055	2.5141	1.0908	1.7749		2.1635	2.4729	2.7280	3.7492	2.2133	2.9739	2.7366	3.7532	3.0693
C10	1.5268	2.1854	2.1706	2.1697	2.7711	3.7301	1.5280	2.1590	2.1635		1.0985	2.5834	3.5186	2.9271	2.8145	1.5341	2.1381	2.1566
H11	2.1453	2.4994	3.0639	2.4953	2.9070	3.9150	2.1338	3.0468	2.4729	1.0985		2.7692	3.7432	3.2163	2.5521	2.1437	2.4904	3.0502
C12	3.9035	4.7455	4.2486	4.1377	4.7593	5.2104	3.0990	3.4963	2.7280	2.5834	2.7692		1.0930	1.0931	1.0945	1.5245	2.1468	2.1598
H13	4.6712	5.6081	4.9054	4.7508	5.8222	6.2498	4.1087	4.3524	3.7492	3.5186	3.7432	1.0930		1.7583	1.7652	2.1691	2.4450	2.5253
H14	4.3394	5.0835	4.5716	4.8010	4.5362	4.7094	2.8680	3.1606	2.2133	2.9271	3.2163	1.0931	1.7583		1.7663	2.1874	3.0728	2.5080
H15	4.1856	4.8911	4.7671	4.3266	4.8199	5.3211	3.4302	4.0958	2.9739	2.8145	2.5521	1.0945	1.7652	1.7663		2.1731	2.5416	3.0763
C16	2.5124	3.4791	2.7857	2.7358	4.1599	4.8937	2.5200	2.7820	2.7366	1.5341	2.1437	1.5245	2.1691	2.1874	2.1731		1.0960	1.0978
H17	2.6444	3.6580	3.0041	2.4052	4.9085	5.7960	3.4498	3.7395	3.7532	2.1381	2.4904	2.1468	2.4450	3.0728	2.5416	1.0960		1.7507
H18	2.7678	3.7811	2.5904	3.1024	4.4771	5.0960	2.7532	2.5629	3.0693	2.1566	3.0502	2.1598	2.5253	2.5080	3.0763	1.0978	1.7507

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	111.668	C1	C10	H11	108.503
C1	C10	C16	110.332	H2	C1	H3	107.608
H2	C1	H4	107.803	H2	C1	C10	112.017
H3	C1	H4	107.855	H3	C1	C10	110.672
H4	C1	C10	110.720	S5	C7	H8	109.332
S5	C7	H9	108.065	S5	C7	C10	110.784
H6	S5	C7	96.508	C7	C10	H11	107.539
C7	C10	C16	110.766	H8	C7	H9	108.608
H8	C7	C10	109.711	H9	C7	C10	110.294
C10	C16	C12	115.266	C10	C16	H17	107.600
C10	C16	H18	108.924	H11	C10	C16	107.890
C12	C16	H17	108.916	C12	C16	H18	109.826
H13	C12	H14	107.089	H13	C12	H15	107.594
H13	C12	C16	110.852	H14	C12	H15	107.687
H14	C12	C16	112.319	H15	C12	C16	111.077
H17	C16	H18	105.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.550
2	H	0.168
3	H	0.160
4	H	0.154
5	S	-0.086
6	H	0.070
7	C	-0.515
8	H	0.194
9	H	0.186
10	C	0.069
11	H	0.167
12	C	-0.608
13	H	0.161
14	H	0.151
15	H	0.161
16	C	-0.189
17	H	0.153
18	H	0.154

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

	x	y	z	Total
	1.485	-0.716	0.725	1.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.180	2.444	-1.466
y	2.444	-46.240	-1.663
z	-1.466	-1.663	-48.554

Traceless
	x	y	z
x	-2.783	2.444	-1.466
y	2.444	3.127	-1.663
z	-1.466	-1.663	-0.344

Polar
3z²-r²	-0.689
x²-y²	-3.940
xy	2.444
xz	-1.466
yz	-1.663

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

	x	y	z
x	13.758	0.206	0.121
y	0.206	11.411	0.079
z	0.121	0.079	10.109

<r²> (average value of r²) Å²

<r²>	285.700
(<r²>)^1/2	16.903

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

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