CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-44.253161
Energy at 298.15K	-44.266418
Nuclear repulsion energy	140.956734

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	2950	108.35
2	A'	3224	2942	134.62
3	A'	3220	2938	47.22
4	A'	3165	2888	34.30
5	A'	3140	2865	20.58
6	A'	3133	2859	28.21
7	A'	2686	2451	30.86
8	A'	1651	1506	14.51
9	A'	1646	1502	6.38
10	A'	1637	1494	1.63
11	A'	1624	1482	8.57
12	A'	1564	1427	7.84
13	A'	1529	1395	1.49
14	A'	1474	1345	32.63
15	A'	1397	1275	21.66
16	A'	1316	1201	2.68
17	A'	1247	1138	2.86
18	A'	1098	1002	0.74
19	A'	1054	962	2.31
20	A'	911	832	3.81
21	A'	814	743	3.26
22	A'	767	700	16.59
23	A'	557	509	0.92
24	A'	404	369	0.88
25	A'	265	242	1.95
26	A'	254	232	0.71
27	A'	193	177	2.37
28	A"	3304	3015	27.10
29	A"	3220	2939	65.49
30	A"	3214	2933	3.17
31	A"	3207	2926	6.81
32	A"	3131	2857	55.28
33	A"	1638	1495	1.39
34	A"	1626	1484	0.73
35	A"	1545	1410	11.29
36	A"	1499	1368	2.51
37	A"	1434	1308	0.01
38	A"	1322	1207	4.12
39	A"	1196	1092	0.01
40	A"	1058	966	0.55
41	A"	1048	957	0.17
42	A"	1010	922	0.08
43	A"	837	764	2.62
44	A"	391	356	0.00
45	A"	242	221	0.09
46	A"	181	165	27.37
47	A"	101	92	1.28
48	A"	61	56	10.09

Unscaled Zero Point Vibrational Energy (zpe) 37234.9 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 33976.9 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/CEP-121G

A	B	C
0.19585	0.03858	0.03603

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.314	0.006	0.000
H2	2.121	0.739	0.000
S3	-2.772	1.191	0.000
H4	-3.773	0.261	0.000
C5	-1.294	0.004	0.000
C6	0.000	0.836	0.000
C7	1.477	-0.854	1.274
C8	1.477	-0.854	-1.274
H9	-1.374	-0.615	0.882
H10	-1.374	-0.615	-0.882
H11	-0.002	1.485	-0.873
H12	-0.002	1.485	0.873
H13	2.467	-1.301	-1.308
H14	2.467	-1.301	1.308
H15	0.753	-1.665	1.309
H16	0.753	-1.665	-1.309
H17	1.352	-0.254	2.173
H18	1.352	-0.254	-2.173

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0899	4.2546	5.0939	2.6082	1.5542	1.5457	1.5457	2.8969	2.8969	2.1634	2.1634	2.1793	2.1793	2.1954	2.1954	2.1888	2.1888
H2	1.0899		4.9138	5.9135	3.4931	2.1229	2.1390	2.1390	3.8506	3.8506	2.4133	2.4133	2.4481	2.4481	3.0598	3.0598	2.5099	2.5099
S3	4.2546	4.9138		1.3662	1.8959	2.7948	4.8843	4.8843	2.4480	2.4480	2.9192	2.9192	5.9474	5.9474	4.7214	4.7214	4.8802	4.8802
H4	5.0939	5.9135	1.3662		2.4927	3.8169	5.5163	5.5163	2.7021	2.7021	4.0598	4.0598	6.5648	6.5648	5.0899	5.0899	5.5906	5.5906
C5	2.6082	3.4931	1.8959	2.4927		1.5387	3.1678	3.1678	1.0805	1.0805	2.1506	2.1506	4.1905	4.1905	2.9470	2.9470	3.4334	3.4334
C6	1.5542	2.1229	2.7948	3.8169	1.5387		2.5805	2.5805	2.1845	2.1845	1.0874	1.0874	3.5164	3.5164	2.9211	2.9211	2.7816	2.7816
C7	1.5457	2.1390	4.8843	5.5163	3.1678	2.5805		2.5482	2.8877	3.5828	3.5020	2.7959	2.8015	1.0874	1.0877	2.8023	1.0877	3.5011
C8	1.5457	2.1390	4.8843	5.5163	3.1678	2.5805	2.5482		3.5828	2.8877	2.7959	3.5020	1.0874	2.8015	2.8023	1.0877	3.5011	1.0877
H9	2.8969	3.8506	2.4480	2.7021	1.0805	2.1845	2.8877	3.5828		1.7650	3.0613	2.5083	4.4751	3.9255	2.4101	3.2292	3.0376	4.1106
H10	2.8969	3.8506	2.4480	2.7021	1.0805	2.1845	3.5828	2.8877	1.7650		2.5083	3.0613	3.9255	4.4751	3.2292	2.4101	4.1106	3.0376
H11	2.1634	2.4133	2.9192	4.0598	2.1506	1.0874	3.5020	2.7959	3.0613	2.5083		1.7452	3.7481	4.3144	3.9048	3.2680	3.7593	2.5589
H12	2.1634	2.4133	2.9192	4.0598	2.1506	1.0874	2.7959	3.5020	2.5083	3.0613	1.7452		4.3144	3.7481	3.2680	3.9048	2.5589	3.7593
H13	2.1793	2.4481	5.9474	6.5648	4.1905	3.5164	2.8015	1.0874	4.4751	3.9255	3.7481	4.3144		2.6161	3.1494	1.7527	3.8023	1.7574
H14	2.1793	2.4481	5.9474	6.5648	4.1905	3.5164	1.0874	2.8015	3.9255	4.4751	4.3144	3.7481	2.6161		1.7527	3.1494	1.7574	3.8023
H15	2.1954	3.0598	4.7214	5.0899	2.9470	2.9211	1.0877	2.8023	2.4101	3.2292	3.9048	3.2680	3.1494	1.7527		2.6174	1.7595	3.8040
H16	2.1954	3.0598	4.7214	5.0899	2.9470	2.9211	2.8023	1.0877	3.2292	2.4101	3.2680	3.9048	1.7527	3.1494	2.6174		3.8040	1.7595
H17	2.1888	2.5099	4.8802	5.5906	3.4334	2.7816	1.0877	3.5011	3.0376	4.1106	3.7593	2.5589	3.8023	1.7574	1.7595	3.8040		4.3459
H18	2.1888	2.5099	4.8802	5.5906	3.4334	2.7816	3.5011	1.0877	4.1106	3.0376	2.5589	3.7593	1.7574	3.8023	3.8040	1.7595	4.3459

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	114.978	C1	C6	H11	108.676
C1	C6	H12	108.676	C1	C7	H14	110.511
C1	C7	H15	111.778	C1	C7	H17	111.245
C1	C8	H13	110.511	C1	C8	H16	111.778
C1	C8	H18	111.245	H2	C1	C6	105.470
H2	C1	C7	107.235	H2	C1	C8	107.235
S3	C5	C6	108.477	S3	C5	H9	107.482
S3	C5	H10	107.482	H4	S3	C5	98.351
C5	C6	H11	108.738	C5	C6	H12	108.738
C6	C1	C7	112.703	C6	C1	C8	112.703
C6	C5	H9	111.842	C6	C5	H10	111.842
C7	C1	C8	111.032	H9	C5	H10	109.518
H11	C6	H12	106.724	H13	C8	H16	107.374
H13	C8	H18	107.796	H14	C7	H15	107.374
H14	C7	H17	107.796	H15	C7	H17	107.961
H16	C8	H18	107.961

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.039
2	H	0.131
3	S	0.037
4	H	0.044
5	C	-0.586
6	C	-0.216
7	C	-0.498
8	C	-0.498
9	H	0.187
10	H	0.187
11	H	0.151
12	H	0.151
13	H	0.147
14	H	0.147
15	H	0.140
16	H	0.140
17	H	0.148
18	H	0.148

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

	x	y	z	Total
	1.185	-1.989	0.000	2.315
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.099	6.468	0.000
y	6.468	-51.018	0.000
z	0.000	0.000	-49.093

Traceless
	x	y	z
x	1.956	6.468	0.000
y	6.468	-2.422	0.000
z	0.000	0.000	0.466

Polar
3z²-r²	0.931
x²-y²	2.919
xy	6.468
xz	0.000
yz	0.000

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

	x	y	z
x	12.891	-1.212	0.000
y	-1.212	10.025	0.000
z	0.000	0.000	9.207

<r²> (average value of r²) Å²

<r²>	211.823
(<r²>)^1/2	14.554

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

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

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