CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.893633
Energy at 298.15K	-595.906541
Nuclear repulsion energy

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3010	51.85
2	A'	3135	3003	67.15
3	A'	3096	2966	21.44
4	A'	3062	2933	24.52
5	A'	3057	2929	19.57
6	A'	3048	2919	6.50
7	A'	2697	2584	4.11
8	A'	1485	1422	9.87
9	A'	1483	1421	9.00
10	A'	1468	1406	0.21
11	A'	1462	1401	7.05
12	A'	1403	1344	8.12
13	A'	1370	1312	1.49
14	A'	1335	1278	17.74
15	A'	1240	1188	7.36
16	A'	1203	1152	1.79
17	A'	1139	1091	1.84
18	A'	1022	979	0.51
19	A'	989	948	1.25
20	A'	876	839	0.43
21	A'	796	763	1.63
22	A'	766	733	5.94
23	A'	518	496	0.70
24	A'	369	354	0.44
25	A'	244	234	1.36
26	A'	236	226	0.04
27	A'	173	166	1.30
28	A"	3161	3028	8.74
29	A"	3140	3008	13.01
30	A"	3130	2998	13.26
31	A"	3099	2969	14.67
32	A"	3054	2925	31.59
33	A"	1471	1409	0.74
34	A"	1462	1400	0.62
35	A"	1391	1332	11.83
36	A"	1354	1297	0.06
37	A"	1299	1244	0.01
38	A"	1207	1156	2.01
39	A"	1092	1046	0.27
40	A"	982	940	0.03
41	A"	945	905	0.62
42	A"	912	873	0.18
43	A"	756	724	2.14
44	A"	361	346	0.05
45	A"	268	257	14.72
46	A"	216	206	0.36
47	A"	97	93	0.31
48	A"	55	53	2.80

Unscaled Zero Point Vibrational Energy (zpe) 35131.4 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 33652.4 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/aug-cc-pVDZ

A	B	C
0.19902	0.04035	0.03766

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.609	-0.438	0.000
H2	2.541	0.145	0.000
S3	-2.140	1.365	0.000
H4	-3.252	0.597	0.000
C5	-0.923	-0.002	0.000
C6	0.476	0.595	0.000
C7	1.609	-1.300	1.257
C8	1.609	-1.300	-1.257
H9	-1.085	-0.616	0.890
H10	-1.085	-0.616	-0.890
H11	0.584	1.242	-0.880
H12	0.584	1.242	0.880
H13	2.506	-1.928	-1.298
H14	2.506	-1.928	1.298
H15	0.742	-1.970	1.284
H16	0.742	-1.970	-1.284
H17	1.589	-0.684	2.164
H18	1.589	-0.684	-2.164

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0992	4.1605	4.9702	2.5694	1.5335	1.5242	1.5242	2.8432	2.8432	2.1563	2.1563	2.1704	2.1704	2.1790	2.1790	2.1785	2.1785
H2	1.0992		4.8376	5.8105	3.4671	2.1138	2.1300	2.1300	3.8105	3.8105	2.4103	2.4103	2.4469	2.4469	3.0595	3.0595	2.5059	2.5059
S3	4.1605	4.8376		1.3507	1.8306	2.7269	4.7687	4.7687	2.4142	2.4142	2.8652	2.8652	5.8410	5.8410	4.5905	4.5905	4.7741	4.7741
H4	4.9702	5.8105	1.3507		2.4049	3.7274	5.3675	5.3675	2.6380	2.6380	3.9875	3.9875	6.4199	6.4199	4.9178	4.9178	5.4554	5.4554
C5	2.5694	3.4671	1.8306	2.4049		1.5206	3.1106	3.1106	1.0931	1.0931	2.1430	2.1430	4.1414	4.1414	2.8791	2.8791	3.3852	3.3852
C6	1.5335	2.1138	2.7269	3.7274	1.5206		2.5406	2.5406	2.1663	2.1663	1.0980	1.0980	3.4891	3.4891	2.8802	2.8802	2.7497	2.7497
C7	1.5242	2.1300	4.7687	5.3675	3.1106	2.5406		2.5144	2.8039	3.5127	3.4759	2.7668	2.7801	1.0958	1.0968	2.7674	1.0963	3.4765
C8	1.5242	2.1300	4.7687	5.3675	3.1106	2.5406	2.5144		3.5127	2.8039	2.7668	3.4759	1.0958	2.7801	2.7674	1.0968	3.4765	1.0963
H9	2.8432	3.8105	2.4142	2.6380	1.0931	2.1663	2.8039	3.5127		1.7805	3.0610	2.4970	4.4052	3.8449	2.3075	3.1458	2.9629	4.0603
H10	2.8432	3.8105	2.4142	2.6380	1.0931	2.1663	3.5127	2.8039	1.7805		2.4970	3.0610	3.8449	4.4052	3.1458	2.3075	4.0603	2.9629
H11	2.1563	2.4103	2.8652	3.9875	2.1430	1.0980	3.4759	2.7668	3.0610	2.4970		1.7606	3.7313	4.3004	3.8761	3.2410	3.7407	2.5242
H12	2.1563	2.4103	2.8652	3.9875	2.1430	1.0980	2.7668	3.4759	2.4970	3.0610	1.7606		4.3004	3.7313	3.2410	3.8761	2.5242	3.7407
H13	2.1704	2.4469	5.8410	6.4199	4.1414	3.4891	2.7801	1.0958	4.4052	3.8449	3.7313	4.3004		2.5963	3.1274	1.7648	3.7917	1.7715
H14	2.1704	2.4469	5.8410	6.4199	4.1414	3.4891	1.0958	2.7801	3.8449	4.4052	4.3004	3.7313	2.5963		1.7648	3.1274	1.7715	3.7917
H15	2.1790	3.0595	4.5905	4.9178	2.8791	2.8802	1.0968	2.7674	2.3075	3.1458	3.8761	3.2410	3.1274	1.7648		2.5675	1.7737	3.7762
H16	2.1790	3.0595	4.5905	4.9178	2.8791	2.8802	2.7674	1.0968	3.1458	2.3075	3.2410	3.8761	1.7648	3.1274	2.5675		3.7762	1.7737
H17	2.1785	2.5059	4.7741	5.4554	3.3852	2.7497	1.0963	3.4765	2.9629	4.0603	3.7407	2.5242	3.7917	1.7715	1.7737	3.7762		4.3287
H18	2.1785	2.5059	4.7741	5.4554	3.3852	2.7497	3.4765	1.0963	4.0603	2.9629	2.5242	3.7407	1.7715	3.7917	3.7762	1.7737	4.3287

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	114.555	C1	C6	H11	108.926
C1	C6	H12	108.926	C1	C7	H14	110.813
C1	C7	H15	111.433	C1	C7	H17	111.423
C1	C8	H13	110.813	C1	C8	H16	111.433
C1	C8	H18	111.423	H2	C1	C6	105.627
H2	C1	C7	107.458	H2	C1	C8	107.458
S3	C5	C6	108.568	S3	C5	H9	108.686
S3	C5	H10	108.686	H4	S3	C5	97.064
C5	C6	H11	108.776	C5	C6	H12	108.776
C6	C1	C7	112.378	C6	C1	C8	112.378
C6	C5	H9	110.897	C6	C5	H10	110.897
C7	C1	C8	111.141	H9	C5	H10	109.050
H11	C6	H12	106.588	H13	C8	H16	107.203
H13	C8	H18	107.834	H14	C7	H15	107.203
H14	C7	H17	107.834	H15	C7	H17	107.951
H16	C8	H18	107.951

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.881
2	H	-0.342
3	S	0.236
4	H	0.060
5	C	0.527
6	C	0.903
7	C	1.141
8	C	1.141
9	H	-0.343
10	H	-0.343
11	H	-0.393
12	H	-0.393
13	H	-0.250
14	H	-0.250
15	H	-0.196
16	H	-0.196
17	H	-0.210
18	H	-0.210

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

	x	y	z	Total
	0.869	-1.554	0.000	1.780
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.208	3.615	0.000
y	3.615	-50.647	0.000
z	0.000	0.000	-49.346

Traceless
	x	y	z
x	3.788	3.615	0.000
y	3.615	-2.870	0.000
z	0.000	0.000	-0.918

Polar
3z²-r²	-1.836
x²-y²	4.439
xy	3.615
xz	0.000
yz	0.000

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

	x	y	z
x	14.134	-1.799	0.000
y	-1.799	12.302	0.000
z	0.000	0.000	11.746

<r²> (average value of r²) Å²

<r²>	307.436
(<r²>)^1/2	17.534

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

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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