CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-590.913727
Energy at 298.15K	-590.927101
Nuclear repulsion energy	301.425185

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	2949	69.51
2	A'	3253	2936	76.04
3	A'	3251	2934	14.75
4	A'	3211	2898	15.51
5	A'	3196	2884	16.40
6	A'	3194	2883	3.22
7	A'	2888	2607	19.38
8	A'	1683	1519	13.96
9	A'	1680	1517	8.55
10	A'	1659	1498	1.85
11	A'	1650	1489	10.14
12	A'	1584	1430	9.40
13	A'	1540	1390	0.24
14	A'	1478	1334	20.64
15	A'	1417	1279	9.21
16	A'	1318	1189	4.36
17	A'	1254	1132	3.98
18	A'	1093	986	4.26
19	A'	1054	951	0.77
20	A'	932	842	0.17
21	A'	808	730	0.80
22	A'	803	725	9.30
23	A'	560	506	1.08
24	A'	412	372	0.41
25	A'	280	253	1.23
26	A'	266	240	0.57
27	A'	205	185	1.66
28	A"	3311	2988	13.63
29	A"	3254	2937	23.90
30	A"	3247	2931	6.56
31	A"	3238	2922	6.22
32	A"	3192	2881	31.86
33	A"	1671	1508	1.64
34	A"	1659	1498	0.81
35	A"	1566	1414	10.77
36	A"	1509	1362	2.78
37	A"	1459	1316	0.01
38	A"	1344	1214	4.04
39	A"	1209	1091	0.17
40	A"	1067	963	1.22
41	A"	1052	949	0.43
42	A"	1012	913	0.06
43	A"	841	759	3.77
44	A"	395	357	0.00
45	A"	264	238	0.19
46	A"	208	188	20.93
47	A"	109	98	0.85
48	A"	62	56	6.98

Unscaled Zero Point Vibrational Energy (zpe) 37801.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34119.2 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 HF/3-21G*

A	B	C
0.19674	0.03992	0.03728

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.543	0.675	0.000
H2	1.916	1.695	0.000
S3	-2.536	-0.277	0.000
H4	-2.930	-1.545	0.000
C5	-0.729	-0.578	0.000
C6	0.000	0.781	0.000
C7	2.080	-0.019	1.267
C8	2.080	-0.019	-1.267
H9	-0.470	-1.146	0.880
H10	-0.470	-1.146	-0.880
H11	-0.312	1.343	-0.875
H12	-0.312	1.343	0.875
H13	3.163	0.037	-1.296
H14	3.163	0.037	1.296
H15	1.801	-1.066	1.286
H16	1.801	-1.066	-1.286
H17	1.693	0.455	2.163
H18	1.693	0.455	-2.163

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0862	4.1889	4.9940	2.5950	1.5468	1.5410	1.5410	2.8535	2.8535	2.1567	2.1567	2.1702	2.1702	2.1801	2.1801	2.1794	2.1794
H2	1.0862		4.8694	5.8296	3.4878	2.1230	2.1378	2.1378	3.8129	3.8129	2.4190	2.4190	2.4463	2.4463	3.0485	3.0485	2.5032	2.5032
S3	4.1889	4.8694		1.3273	1.8315	2.7479	4.7934	4.7934	2.4081	2.4081	2.8875	2.8875	5.8526	5.8526	4.5922	4.5922	4.8063	4.8063
H4	4.9940	5.8296	1.3273		2.4040	3.7409	5.3883	5.3883	2.6436	2.6436	3.9950	3.9950	6.4269	6.4269	4.9265	4.9265	5.4822	5.4822
C5	2.5950	3.4878	1.8315	2.4040		1.5420	3.1318	3.1318	1.0792	1.0792	2.1513	2.1513	4.1479	4.1479	2.8803	2.8803	3.4080	3.4080
C6	1.5468	2.1230	2.7479	3.7409	1.5420		2.5631	2.5631	2.1697	2.1697	1.0853	1.0853	3.4979	3.4979	2.8827	2.8827	2.7661	2.7661
C7	1.5410	2.1378	4.7934	5.3883	3.1318	2.5631		2.5342	2.8141	3.5185	3.4869	2.7795	2.7832	1.0848	1.0840	2.7738	1.0850	3.4844
C8	1.5410	2.1378	4.7934	5.3883	3.1318	2.5631	2.5342		3.5185	2.8141	2.7795	3.4869	1.0848	2.7832	2.7738	1.0840	3.4844	1.0850
H9	2.8535	3.8129	2.4081	2.6436	1.0792	2.1697	2.8141	3.5185		1.7601	3.0492	2.4938	4.3963	3.8425	2.3082	3.1393	2.9812	4.0623
H10	2.8535	3.8129	2.4081	2.6436	1.0792	2.1697	3.5185	2.8141	1.7601		2.4938	3.0492	3.8425	4.3963	3.1393	2.3082	4.0623	2.9812
H11	2.1567	2.4190	2.8875	3.9950	2.1513	1.0853	3.4869	2.7795	3.0492	2.4938		1.7492	3.7355	4.2998	3.8647	3.2306	3.7461	2.5429
H12	2.1567	2.4190	2.8875	3.9950	2.1513	1.0853	2.7795	3.4869	2.4938	3.0492	1.7492		4.2998	3.7355	3.2306	3.8647	2.5429	3.7461
H13	2.1702	2.4463	5.8526	6.4269	4.1479	3.4979	2.7832	1.0848	4.3963	3.8425	3.7355	4.2998		2.5923	3.1206	1.7522	3.7817	1.7569
H14	2.1702	2.4463	5.8526	6.4269	4.1479	3.4979	1.0848	2.7832	3.8425	4.3963	4.2998	3.7355	2.5923		1.7522	3.1206	1.7569	3.7817
H15	2.1801	3.0485	4.5922	4.9265	2.8803	2.8827	1.0840	2.7738	2.3082	3.1393	3.8647	3.2306	3.1206	1.7522		2.5723	1.7596	3.7715
H16	2.1801	3.0485	4.5922	4.9265	2.8803	2.8827	2.7738	1.0840	3.1393	2.3082	3.2306	3.8647	1.7522	3.1206	2.5723		3.7715	1.7596
H17	2.1794	2.5032	4.8063	5.4822	3.4080	2.7661	1.0850	3.4844	2.9812	4.0623	3.7461	2.5429	3.7817	1.7569	1.7596	3.7715		4.3262
H18	2.1794	2.5032	4.8063	5.4822	3.4080	2.7661	3.4844	1.0850	4.0623	2.9812	2.5429	3.7461	1.7569	3.7817	3.7715	1.7596	4.3262

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	114.307	C1	C6	H11	108.776
C1	C6	H12	108.776	C1	C7	H14	110.270
C1	C7	H15	111.105	C1	C7	H17	110.993
C1	C8	H13	110.270	C1	C8	H16	111.105
C1	C8	H18	110.993	H2	C1	C6	106.151
H2	C1	C7	107.664	H2	C1	C8	107.664
S3	C5	C6	108.782	S3	C5	H9	108.891
S3	C5	H10	108.891	H4	S3	C5	97.838
C5	C6	H11	108.690	C5	C6	H12	108.690
C6	C1	C7	112.212	C6	C1	C8	112.212
C6	C5	H9	110.490	C6	C5	H10	110.490
C7	C1	C8	110.627	H9	C5	H10	109.261
H11	C6	H12	107.385	H13	C8	H16	107.782
H13	C8	H18	108.135	H14	C7	H15	107.782
H14	C7	H17	108.135	H15	C7	H17	108.442
H16	C8	H18	108.442

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.307	0.245
2	H	0.225	-0.048
3	S	-0.054	-0.382
4	H	0.114	0.204
5	C	-0.584	-0.074
6	C	-0.405	0.030
7	C	-0.560	-0.264
8	C	-0.560	-0.264
9	H	0.240	0.071
10	H	0.240	0.071
11	H	0.225	0.030
12	H	0.225	0.030
13	H	0.203	0.069
14	H	0.203	0.069
15	H	0.196	0.055
16	H	0.196	0.055
17	H	0.201	0.051
18	H	0.201	0.051

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

	x	y	z	Total
	1.669	-0.913	0.000	1.903
CHELPG	1.625	-0.950	0.000	1.882
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.141	3.406	0.000
y	3.406	-45.915	0.000
z	0.000	0.000	-49.829

Traceless
	x	y	z
x	-4.269	3.406	0.000
y	3.406	5.071	0.000
z	0.000	0.000	-0.802

Polar
3z²-r²	-1.603
x²-y²	-6.227
xy	3.406
xz	0.000
yz	0.000

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

	x	y	z
x	11.523	0.606	0.000
y	0.606	8.590	0.000
z	0.000	0.000	8.179

<r²> (average value of r²) Å²

<r²>	310.371
(<r²>)^1/2	17.617

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

using model chemistry: HF/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: HF/3-21G*

States and conformations

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