CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-595.876184
Energy at 298.15K	-595.889055
Nuclear repulsion energy	301.744129

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3014	43.09
2	A'	3131	3009	61.46
3	A'	3078	2959	25.19
4	A'	3051	2932	2.69
5	A'	3047	2929	43.02
6	A'	3033	2916	5.77
7	A'	2689	2585	8.21
8	A'	1477	1419	4.79
9	A'	1471	1414	11.33
10	A'	1460	1403	2.45
11	A'	1452	1396	3.54
12	A'	1397	1343	6.09
13	A'	1366	1313	0.75
14	A'	1333	1281	20.16
15	A'	1238	1190	9.45
16	A'	1199	1153	2.33
17	A'	1138	1094	2.19
18	A'	1022	983	0.96
19	A'	987	949	1.57
20	A'	878	844	0.46
21	A'	794	763	1.66
22	A'	765	735	5.24
23	A'	516	496	0.86
24	A'	364	350	0.53
25	A'	241	231	1.11
26	A'	236	227	0.39
27	A'	172	165	1.20
28	A"	3142	3020	12.20
29	A"	3135	3013	12.66
30	A"	3126	3005	13.46
31	A"	3086	2966	13.50
32	A"	3047	2929	30.77
33	A"	1461	1404	0.44
34	A"	1450	1393	0.49
35	A"	1386	1332	9.63
36	A"	1349	1297	0.39
37	A"	1298	1248	0.05
38	A"	1205	1159	2.28
39	A"	1088	1046	0.26
40	A"	977	939	0.05
41	A"	939	903	0.86
42	A"	911	875	0.20
43	A"	764	734	2.28
44	A"	354	340	0.03
45	A"	273	263	18.54
46	A"	219	210	0.40
47	A"	99	95	0.29
48	A"	52	50	2.59

Unscaled Zero Point Vibrational Energy (zpe) 35013.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33654.8 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/cc-pVDZ

A	B	C
0.19873	0.04013	0.03745

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.606	-0.454	0.000
H2	2.544	0.128	0.000
S3	-2.133	1.388	0.000
H4	-3.250	0.624	0.000
C5	-0.930	0.008	0.000
C6	0.477	0.587	0.000
C7	1.606	-1.316	1.258
C8	1.606	-1.316	-1.258
H9	-1.101	-0.610	0.891
H10	-1.101	-0.610	-0.891
H11	0.591	1.238	-0.882
H12	0.591	1.238	0.882
H13	2.493	-1.965	-1.289
H14	2.493	-1.965	1.289
H15	0.723	-1.972	1.301
H16	0.723	-1.972	-1.301
H17	1.611	-0.700	2.170
H18	1.611	-0.700	-2.170

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1032	4.1684	4.9745	2.5781	1.5355	1.5252	1.5252	2.8549	2.8549	2.1612	2.1612	2.1752	2.1752	2.1856	2.1856	2.1834	2.1834
H2	1.1032		4.8438	5.8151	3.4761	2.1170	2.1320	2.1320	3.8244	3.8244	2.4135	2.4135	2.4584	2.4584	3.0682	3.0682	2.5023	2.5023
S3	4.1684	4.8438		1.3530	1.8308	2.7305	4.7829	4.7829	2.4188	2.4188	2.8671	2.8671	5.8570	5.8570	4.5977	4.5977	4.8043	4.8043
H4	4.9745	5.8151	1.3530		2.4004	3.7274	5.3787	5.3787	2.6334	2.6334	3.9882	3.9882	6.4302	6.4302	4.9213	4.9213	5.4852	5.4852
C5	2.5781	3.4761	1.8308	2.4004		1.5219	3.1255	3.1255	1.0980	1.0980	2.1456	2.1456	4.1558	4.1558	2.8889	2.8889	3.4152	3.4152
C6	1.5355	2.1170	2.7305	3.7274	1.5219		2.5452	2.5452	2.1723	2.1723	1.1020	1.1020	3.4982	3.4982	2.8809	2.8809	2.7653	2.7653
C7	1.5252	2.1320	4.7829	5.3787	3.1255	2.5452		2.5168	2.8221	3.5286	3.4832	2.7736	2.7743	1.0994	1.1007	2.7861	1.0999	3.4829
C8	1.5252	2.1320	4.7829	5.3787	3.1255	2.5452	2.5168		3.5286	2.8221	2.7736	3.4832	1.0994	2.7743	2.7861	1.1007	3.4829	1.0999
H9	2.8549	3.8244	2.4188	2.6334	1.0980	2.1723	2.8221	3.5286		1.7829	3.0696	2.5055	4.4169	3.8617	2.3133	3.1610	2.9996	4.0906
H10	2.8549	3.8244	2.4188	2.6334	1.0980	2.1723	3.5286	2.8221	1.7829		2.5055	3.0696	3.8617	4.4169	3.1610	2.3133	4.0906	2.9996
H11	2.1612	2.4135	2.8671	3.9882	2.1456	1.1020	3.4832	2.7736	3.0696	2.5055		1.7640	3.7473	4.3116	3.8839	3.2393	3.7557	2.5400
H12	2.1612	2.4135	2.8671	3.9882	2.1456	1.1020	2.7736	3.4832	2.5055	3.0696	1.7640		4.3116	3.7473	3.2393	3.8839	2.5400	3.7557
H13	2.1752	2.4584	5.8570	6.4302	4.1558	3.4982	2.7743	1.0994	4.4169	3.8617	3.7473	4.3116		2.5779	3.1371	1.7695	3.7869	1.7763
H14	2.1752	2.4584	5.8570	6.4302	4.1558	3.4982	1.0994	2.7743	3.8617	4.4169	4.3116	3.7473	2.5779		1.7695	3.1371	1.7763	3.7869
H15	2.1856	3.0682	4.5977	4.9213	2.8889	2.8809	1.1007	2.7861	2.3133	3.1610	3.8839	3.2393	3.1371	1.7695		2.6028	1.7774	3.8017
H16	2.1856	3.0682	4.5977	4.9213	2.8889	2.8809	2.7861	1.1007	3.1610	2.3133	3.2393	3.8839	1.7695	3.1371	2.6028		3.8017	1.7774
H17	2.1834	2.5023	4.8043	5.4852	3.4152	2.7653	1.0999	3.4829	2.9996	4.0906	3.7557	2.5400	3.7869	1.7763	1.7774	3.8017		4.3390
H18	2.1834	2.5023	4.8043	5.4852	3.4152	2.7653	3.4829	1.0999	4.0906	2.9996	2.5400	3.7557	1.7763	3.7869	3.8017	1.7774	4.3390

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	114.967	C1	C6	H11	108.939
C1	C6	H12	108.939	C1	C7	H14	110.900
C1	C7	H15	111.648	C1	C7	H17	111.526
C1	C8	H13	110.900	C1	C8	H16	111.648
C1	C8	H18	111.526	H2	C1	C6	105.527
H2	C1	C7	107.324	H2	C1	C8	107.324
S3	C5	C6	108.714	S3	C5	H9	108.764
S3	C5	H10	108.764	H4	S3	C5	96.714
C5	C6	H11	108.663	C5	C6	H12	108.663
C6	C1	C7	112.518	C6	C1	C8	112.518
C6	C5	H9	110.994	C6	C5	H10	110.994
C7	C1	C8	111.189	H9	C5	H10	108.557
H11	C6	H12	106.326	H13	C8	H16	107.080
H13	C8	H18	107.736	H14	C7	H15	107.080
H14	C7	H17	107.736	H15	C7	H17	107.740
H16	C8	H18	107.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	H	0.010
3	S	-0.108
4	H	0.079
5	C	-0.154
6	C	-0.001
7	C	-0.002
8	C	-0.002
9	H	0.065
10	H	0.065
11	H	0.031
12	H	0.031
13	H	0.028
14	H	0.028
15	H	0.026
16	H	0.026
17	H	0.028
18	H	0.028

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

	x	y	z	Total
	0.637	-1.530	0.000	1.657
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.028	3.251	0.000
y	3.251	-49.994	0.000
z	0.000	0.000	-48.579

Traceless
	x	y	z
x	4.259	3.251	0.000
y	3.251	-3.190	0.000
z	0.000	0.000	-1.069

Polar
3z²-r²	-2.137
x²-y²	4.966
xy	3.251
xz	0.000
yz	0.000

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

	x	y	z
x	12.468	-1.530	0.000
y	-1.530	10.597	0.000
z	0.000	0.000	9.381

<r²> (average value of r²) Å²

<r²>	308.384
(<r²>)^1/2	17.561

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: B1B95/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, 3-methyl-)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)