CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-595.832931
Energy at 298.15K	-595.845741
Nuclear repulsion energy	305.224946

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3005	26.35
2	A	3139	3004	20.86
3	A	3132	2996	44.84
4	A	3129	2993	47.77
5	A	3124	2989	16.00
6	A	3078	2944	24.18
7	A	3072	2939	20.66
8	A	3056	2923	26.41
9	A	3053	2921	30.30
10	A	3040	2908	20.45
11	A	3032	2901	5.06
12	A	2715	2597	25.20
13	A	1534	1467	9.12
14	A	1526	1460	8.31
15	A	1526	1460	5.71
16	A	1523	1457	2.17
17	A	1510	1444	2.33
18	A	1502	1437	6.61
19	A	1438	1376	11.34
20	A	1438	1375	2.16
21	A	1404	1344	2.83
22	A	1392	1332	2.23
23	A	1341	1283	1.02
24	A	1324	1267	14.92
25	A	1290	1234	7.25
26	A	1243	1189	7.78
27	A	1193	1141	0.55
28	A	1159	1109	3.59
29	A	1102	1055	1.40
30	A	1058	1012	0.43
31	A	1040	995	2.54
32	A	989	946	7.27
33	A	954	913	0.88
34	A	906	867	4.06
35	A	880	842	1.25
36	A	807	772	0.43
37	A	791	757	8.88
38	A	728	697	1.56
39	A	456	436	0.16
40	A	400	383	0.05
41	A	380	364	1.14
42	A	254	243	0.17
43	A	244	234	0.39
44	A	208	199	0.33
45	A	200	191	2.08
46	A	170	163	19.28
47	A	97	92	0.64
48	A	67	64	6.34

Unscaled Zero Point Vibrational Energy (zpe) 35391.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33859.0 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 B3PW91/6-31G*

A	B	C
0.14870	0.05001	0.04002

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	1.904	0.005
H2	-1.006	2.101	-0.338
H3	0.058	2.147	1.075
H4	0.683	2.595	-0.521
S5	-2.215	-0.405	-0.163
H6	-2.688	-1.508	0.450
C7	-0.494	-0.538	0.470
H8	-0.489	-0.343	1.549
H9	-0.153	-1.563	0.303
C10	0.434	0.453	-0.242
H11	0.371	0.252	-1.322
C12	2.510	-1.103	-0.204
H13	3.576	-1.131	0.048
H14	2.036	-1.948	0.308
H15	2.421	-1.276	-1.284
C16	1.896	0.239	0.191
H17	2.495	1.045	-0.254
H18	1.972	0.377	1.280

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0950	1.0977	1.0961	3.2151	4.3756	2.5378	2.7723	3.4847	1.5311	2.1492	3.9136	4.6797	4.3606	4.1915	2.5193	2.6382	2.7913
H2	1.0950		1.7693	1.7698	2.7884	4.0590	2.8075	3.1303	3.8171	2.1915	2.5073	4.7595	5.6211	5.1056	4.9042	3.4889	3.6587	3.8033
H3	1.0977	1.7693		1.7723	3.6349	4.6134	2.8068	2.5922	3.7953	2.1780	3.0712	4.2673	4.9168	4.6111	4.7816	2.7925	2.9871	2.6153
H4	1.0961	1.7698	1.7723		4.1873	5.3985	3.4908	3.7804	4.3213	2.1749	2.4960	4.1372	4.7519	4.8121	4.3117	2.7440	2.3998	3.1352
S5	3.2151	2.7884	3.6349	4.1873		1.3475	1.8395	2.4319	2.4112	2.7865	2.9092	4.7770	5.8406	4.5470	4.8487	4.1770	4.9300	4.4982
H6	4.3756	4.0590	4.6134	5.3985	1.3475		2.3990	2.7198	2.5397	3.7511	3.9487	5.2543	6.2877	4.7460	5.3997	4.9124	5.8206	5.0949
C7	2.5378	2.8075	2.8068	3.4908	1.8395	2.3990		1.0967	1.0932	1.5327	2.1402	3.1296	4.1340	2.9000	3.4803	2.5284	3.4590	2.7523
H8	2.7723	3.1303	2.5922	3.7804	2.4319	2.7198	1.0967		1.7765	2.1660	3.0550	3.5564	4.4046	3.2391	4.1670	2.8058	3.7531	2.5788
H9	3.4847	3.8171	3.7953	4.3213	2.4112	2.5397	1.0932	1.7765		2.1695	2.4918	2.7495	3.7623	2.2221	3.0370	2.7315	3.7587	3.0391
C10	1.5311	2.1915	2.1780	2.1749	2.7865	3.7511	1.5327	2.1660	2.1695		1.1005	2.5944	3.5303	2.9375	2.8324	1.5394	2.1445	2.1649
H11	2.1492	2.5073	3.0712	2.4960	2.9092	3.9487	2.1402	3.0550	2.4918	1.1005		2.7678	3.7499	3.2041	2.5571	2.1484	2.5064	3.0578
C12	3.9136	4.7595	4.2673	4.1372	4.7770	5.2543	3.1296	3.5564	2.7495	2.5944	2.7678		1.0958	1.0957	1.0969	1.5282	2.1488	2.1639
H13	4.6797	5.6211	4.9168	4.7519	5.8406	6.2877	4.1340	4.4046	3.7623	3.5303	3.7499	1.0958		1.7624	1.7691	2.1727	2.4485	2.5225
H14	4.3606	5.1056	4.6111	4.8121	4.5470	4.7460	2.9000	3.2391	2.2221	2.9375	3.2041	1.0957	1.7624		1.7699	2.1946	3.0795	2.5203
H15	4.1915	4.9042	4.7816	4.3117	4.8487	5.3997	3.4803	4.1670	3.0370	2.8324	2.5571	1.0969	1.7691	1.7699		2.1791	2.5405	3.0834
C16	2.5193	3.4889	2.7925	2.7440	4.1770	4.9124	2.5284	2.8058	2.7315	1.5394	2.1484	1.5282	2.1727	2.1946	2.1791		1.0985	1.1001
H17	2.6382	3.6587	2.9871	2.3998	4.9300	5.8206	3.4590	3.7531	3.7587	2.1445	2.5064	2.1488	2.4485	3.0795	2.5405	1.0985		1.7535
H18	2.7913	3.8033	2.6153	3.1352	4.4982	5.0949	2.7523	2.5788	3.0391	2.1649	3.0578	2.1639	2.5225	2.5203	3.0834	1.1001	1.7535

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	111.857	C1	C10	H11	108.398
C1	C10	C16	110.268	H2	C1	H3	107.584
H2	C1	H4	107.750	H2	C1	C10	112.063
H3	C1	H4	107.779	H3	C1	C10	110.820
H4	C1	C10	110.668	S5	C7	H8	109.216
S5	C7	H9	107.886	S5	C7	C10	111.121
H6	S5	C7	96.439	C7	C10	H11	107.606
C7	C10	C16	110.777	H8	C7	H9	108.431
H8	C7	C10	109.818	H9	C7	C10	110.304
C10	C16	C12	115.497	C10	C16	H17	107.592
C10	C16	H18	109.072	H11	C10	C16	107.781
C12	C16	H17	108.674	C12	C16	H18	109.758
H13	C12	H14	107.066	H13	C12	H15	107.568
H13	C12	C16	110.709	H14	C12	H15	107.651
H14	C12	C16	112.472	H15	C12	C16	111.146
H17	C16	H18	105.788

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.515	-0.641
2	H	0.193	0.216
3	H	0.165	0.145
4	H	0.168	0.134
5	S	-0.095	-0.351
6	H	0.102	0.231
7	C	-0.462	-0.559
8	H	0.192	0.204
9	H	0.200	0.203
10	C	-0.129	0.463
11	H	0.171	0.017
12	C	-0.517	-0.271
13	H	0.172	0.088
14	H	0.166	0.062
15	H	0.170	0.060
16	C	-0.301	-0.079
17	H	0.165	0.036
18	H	0.157	0.041

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

	x	y	z	Total
	1.488	-0.697	0.850	1.850
CHELPG
AIM
ESP	1.489	-0.722	0.875	1.872

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.279	2.452	-1.748
y	2.452	-45.550	-1.732
z	-1.748	-1.732	-47.523

Traceless
	x	y	z
x	-2.743	2.452	-1.748
y	2.452	2.851	-1.732
z	-1.748	-1.732	-0.108

Polar
3z²-r²	-0.216
x²-y²	-3.730
xy	2.452
xz	-1.748
yz	-1.732

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>	287.757
(<r²>)^1/2	16.963

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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