CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-592.918095
Energy at 298.15K	-592.931807
Nuclear repulsion energy	300.917775

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3002	59.75
2	A'	3123	2996	42.21
3	A'	3090	2964	21.31
4	A'	3057	2933	11.24
5	A'	3051	2927	17.61
6	A'	3041	2918	4.43
7	A'	2688	2579	18.13
8	A'	1570	1507	17.59
9	A'	1565	1501	10.50
10	A'	1541	1479	2.68
11	A'	1531	1469	9.80
12	A'	1461	1402	12.72
13	A'	1420	1363	0.10
14	A'	1359	1304	19.17
15	A'	1299	1246	8.38
16	A'	1228	1178	5.87
17	A'	1167	1120	3.60
18	A'	1026	984	1.29
19	A'	997	957	2.41
20	A'	871	836	0.25
21	A'	780	748	1.31
22	A'	761	730	7.83
23	A'	526	505	2.00
24	A'	383	367	0.38
25	A'	258	248	1.43
26	A'	243	233	0.13
27	A'	193	185	2.09
28	A"	3150	3022	13.73
29	A"	3122	2995	19.74
30	A"	3119	2992	0.00
31	A"	3093	2968	7.54
32	A"	3048	2924	25.66
33	A"	1557	1493	1.94
34	A"	1543	1481	0.86
35	A"	1444	1385	15.52
36	A"	1400	1343	4.00
37	A"	1353	1298	0.01
38	A"	1248	1197	3.74
39	A"	1127	1081	0.02
40	A"	995	955	1.01
41	A"	985	945	1.14
42	A"	950	911	0.52
43	A"	789	757	5.11
44	A"	371	356	0.00
45	A"	249	239	0.06
46	A"	144	138	10.27
47	A"	95	91	1.69

Unscaled Zero Point Vibrational Energy (zpe) 35568.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34124.5 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 B3PW91/3-21G*

A	B	C
0.19569	0.04003	0.03740

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.544	0.676	0.000
H2	1.924	1.708	0.000
S3	-2.534	-0.273	0.000
H4	-2.912	-1.567	0.000
C5	-0.720	-0.577	0.000
C6	0.000	0.783	0.000
C7	2.072	-0.023	1.267
C8	2.072	-0.023	-1.267
H9	-0.453	-1.150	0.893
H10	-0.453	-1.150	-0.893
H11	-0.317	1.351	-0.886
H12	-0.317	1.351	0.886
H13	3.168	0.019	-1.296
H14	3.168	0.019	1.296
H15	1.776	-1.078	1.284
H16	1.776	-1.078	-1.284
H17	1.685	0.462	2.172
H18	1.685	0.462	-2.172

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1005	4.1859	4.9880	2.5866	1.5473	1.5400	1.5400	2.8488	2.8488	2.1683	2.1683	2.1794	2.1794	2.1862	2.1862	2.1872	2.1872
H2	1.1005		4.8782	5.8408	3.4946	2.1351	2.1499	2.1499	3.8233	3.8233	2.4363	2.4363	2.4659	2.4659	3.0718	3.0718	2.5157	2.5157
S3	4.1859	4.8782		1.3481	1.8393	2.7448	4.7831	4.7831	2.4282	2.4282	2.8871	2.8871	5.8540	5.8540	4.5681	4.5681	4.8013	4.8013
H4	4.9880	5.8408	1.3481		2.4055	3.7419	5.3693	5.3693	2.6492	2.6492	4.0039	4.0039	6.4154	6.4154	4.8849	4.8849	5.4740	5.4740
C5	2.5866	3.4946	1.8393	2.4055		1.5389	3.1152	3.1152	1.0939	1.0939	2.1595	2.1595	4.1408	4.1408	2.8507	2.8507	3.4027	3.4027
C6	1.5473	2.1351	2.7448	3.7419	1.5389		2.5587	2.5587	2.1772	2.1772	1.0989	1.0989	3.5071	3.5071	2.8754	2.8754	2.7677	2.7677
C7	1.5400	2.1499	4.7831	5.3693	3.1152	2.5587		2.5340	2.7903	3.5086	3.4967	2.7813	2.7880	1.0970	1.0968	2.7769	1.0972	3.4946
C8	1.5400	2.1499	4.7831	5.3693	3.1152	2.5587	2.5340		3.5086	2.7903	2.7813	3.4967	1.0970	2.7880	2.7769	1.0968	3.4946	1.0972
H9	2.8488	3.8233	2.4282	2.6492	1.0939	2.1772	2.7903	3.5086		1.7856	3.0720	2.5044	4.3894	3.8259	2.2637	3.1161	2.9674	4.0697
H10	2.8488	3.8233	2.4282	2.6492	1.0939	2.1772	3.5086	2.7903	1.7856		2.5044	3.0720	3.8259	4.3894	3.1161	2.2637	4.0697	2.9674
H11	2.1683	2.4363	2.8871	4.0039	2.1595	1.0989	3.4967	2.7813	3.0720	2.5044		1.7725	3.7528	4.3219	3.8715	3.2305	3.7616	2.5395
H12	2.1683	2.4363	2.8871	4.0039	2.1595	1.0989	2.7813	3.4967	2.5044	3.0720	1.7725		4.3219	3.7528	3.2305	3.8715	2.5395	3.7616
H13	2.1794	2.4659	5.8540	6.4154	4.1408	3.5071	2.7880	1.0970	4.3894	3.8259	3.7528	4.3219		2.5926	3.1305	1.7725	3.7981	1.7784
H14	2.1794	2.4659	5.8540	6.4154	4.1408	3.5071	1.0970	2.7880	3.8259	4.3894	4.3219	3.7528	2.5926		1.7725	3.1305	1.7784	3.7981
H15	2.1862	3.0718	4.5681	4.8849	2.8507	2.8754	1.0968	2.7769	2.2637	3.1161	3.8715	3.2305	3.1305	1.7725		2.5683	1.7803	3.7851
H16	2.1862	3.0718	4.5681	4.8849	2.8507	2.8754	2.7769	1.0968	3.1161	2.2637	3.2305	3.8715	1.7725	3.1305	2.5683		3.7851	1.7803
H17	2.1872	2.5157	4.8013	5.4740	3.4027	2.7677	1.0972	3.4946	2.9674	4.0697	3.7616	2.5395	3.7981	1.7784	1.7803	3.7851		4.3443
H18	2.1872	2.5157	4.8013	5.4740	3.4027	2.7677	3.4946	1.0972	4.0697	2.9674	2.5395	3.7616	1.7784	3.7981	3.7851	1.7803	4.3443

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	113.887	C1	C6	H11	108.870
C1	C6	H12	108.870	C1	C7	H14	110.346
C1	C7	H15	110.891	C1	C7	H17	110.952
C1	C8	H13	110.346	C1	C8	H16	110.891
C1	C8	H18	110.952	H2	C1	C6	106.254
H2	C1	C7	107.852	H2	C1	C8	107.852
S3	C5	C6	108.355	S3	C5	H9	109.093
S3	C5	H10	109.093	H4	S3	C5	96.787
C5	C6	H11	108.759	C5	C6	H12	108.759
C6	C1	C7	111.949	C6	C1	C8	111.949
C6	C5	H9	110.434	C6	C5	H10	110.434
C7	C1	C8	110.713	H9	C5	H10	109.399
H11	C6	H12	107.509	H13	C8	H16	107.787
H13	C8	H18	108.288	H14	C7	H15	107.787
H14	C7	H17	108.288	H15	C7	H17	108.472
H16	C8	H18	108.472

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.285
2	H	0.224
3	S	-0.076
4	H	0.131
5	C	-0.592
6	C	-0.411
7	C	-0.593
8	C	-0.593
9	H	0.244
10	H	0.244
11	H	0.227
12	H	0.227
13	H	0.211
14	H	0.211
15	H	0.205
16	H	0.205
17	H	0.210
18	H	0.209

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

	x	y	z	Total
	-1.528	0.001	-1.136	1.904
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.783	3.348	0.000
y	3.348	-44.763	0.000
z	0.000	0.000	-48.681

Traceless
	x	y	z
x	-4.061	3.348	0.000
y	3.348	4.969	0.000
z	0.000	0.000	-0.908

Polar
3z²-r²	-1.816
x²-y²	-6.020
xy	3.348
xz	0.000
yz	0.000

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>	309.044
(<r²>)^1/2	17.580

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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