CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-207.826932
Energy at 298.15K	-207.839669
Nuclear repulsion energy	229.514808

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3004	122.61
2	A'	3123	3002	73.54
3	A'	3099	2979	24.22
4	A'	3046	2928	29.76
5	A'	3034	2916	25.78
6	A'	3023	2905	16.07
7	A'	2497	2400	44.91
8	A'	1535	1475	18.55
9	A'	1530	1471	15.11
10	A'	1517	1458	1.55
11	A'	1502	1444	7.71
12	A'	1443	1387	14.04
13	A'	1407	1352	0.89
14	A'	1352	1299	25.30
15	A'	1295	1245	8.35
16	A'	1221	1173	7.23
17	A'	1162	1117	2.70
18	A'	1030	990	0.78
19	A'	985	947	2.61
20	A'	852	819	0.78
21	A'	771	741	2.75
22	A'	714	686	12.51
23	A'	517	497	0.99
24	A'	376	362	0.53
25	A'	245	236	2.72
26	A'	234	225	0.06
27	A'	181	174	2.15
28	A"	3174	3051	32.53
29	A"	3119	2998	31.60
30	A"	3115	2994	7.99
31	A"	3092	2972	18.84
32	A"	3030	2912	43.10
33	A"	1522	1463	2.48
34	A"	1511	1452	1.22
35	A"	1427	1372	19.95
36	A"	1379	1325	1.95
37	A"	1328	1276	0.01
38	A"	1229	1182	4.97
39	A"	1109	1066	0.11
40	A"	988	950	0.43
41	A"	970	932	1.25
42	A"	939	902	0.92
43	A"	789	758	7.15
44	A"	366	352	0.04
45	A"	215	207	0.24
46	A"	169	162	23.28
47	A"	95	91	1.63
48	A"	58	56	7.01

Unscaled Zero Point Vibrational Energy (zpe) 35218.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33852.3 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 B3LYP/LANL2DZ

A	B	C
0.19443	0.03843	0.03590

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.122	0.000
H2	2.101	0.497	0.000
S3	-2.708	1.621	0.000
H4	-3.820	0.803	0.000
C5	-1.393	0.231	0.000
C6	0.000	0.884	0.000
C7	1.225	-0.996	1.276
C8	1.225	-0.996	-1.276
H9	-1.552	-0.379	0.893
H10	-1.552	-0.379	-0.893
H11	0.086	1.533	-0.884
H12	0.086	1.533	0.884
H13	2.145	-1.595	-1.308
H14	2.145	-1.595	1.308
H15	0.378	-1.694	1.311
H16	0.378	-1.694	-1.311
H17	1.192	-0.378	2.183
H18	1.192	-0.378	-2.183

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1022	4.2677	5.0928	2.6054	1.5564	1.5473	1.5473	2.8934	2.8934	2.1754	2.1754	2.1905	2.1905	2.2022	2.2022	2.1985	2.1985
H2	1.1022		4.9380	5.9286	3.5040	2.1360	2.1502	2.1502	3.8607	3.8607	2.4314	2.4314	2.4677	2.4677	3.0804	3.0804	2.5216	2.5216
S3	4.2677	4.9380		1.3802	1.9128	2.8063	4.8931	4.8931	2.4761	2.4761	2.9320	2.9320	5.9667	5.9667	4.7145	4.7145	4.8964	4.8964
H4	5.0928	5.9286	1.3802		2.4933	3.8209	5.5062	5.5062	2.7091	2.7091	4.0711	4.0711	6.5608	6.5608	5.0573	5.0573	5.5936	5.5936
C5	2.6054	3.5040	1.9128	2.4933		1.5387	3.1606	3.1606	1.0929	1.0929	2.1601	2.1601	4.1911	4.1911	2.9261	2.9261	3.4387	3.4387
C6	1.5564	2.1360	2.8063	3.8209	1.5387		2.5813	2.5813	2.1910	2.1910	1.0999	1.0999	3.5295	3.5295	2.9169	2.9169	2.7897	2.7897
C7	1.5473	2.1502	4.8931	5.5062	3.1606	2.5813		2.5516	2.8703	3.5772	3.5152	2.8014	2.8076	1.0981	1.0984	2.8103	1.0985	3.5142
C8	1.5473	2.1502	4.8931	5.5062	3.1606	2.5813	2.5516		3.5772	2.8703	2.8014	3.5152	1.0981	2.8076	2.8103	1.0984	3.5142	1.0985
H9	2.8934	3.8607	2.4761	2.7091	1.0929	2.1910	2.8703	3.5772		1.7862	3.0816	2.5178	4.4713	3.9139	2.3724	3.2113	3.0325	4.1227
H10	2.8934	3.8607	2.4761	2.7091	1.0929	2.1910	3.5772	2.8703	1.7862		2.5178	3.0816	3.9139	4.4713	3.2113	2.3724	4.1227	3.0325
H11	2.1754	2.4314	2.9320	4.0711	2.1601	1.0999	3.5152	2.8014	3.0816	2.5178		1.7673	3.7687	4.3390	3.9138	3.2685	3.7794	2.5625
H12	2.1754	2.4314	2.9320	4.0711	2.1601	1.0999	2.8014	3.5152	2.5178	3.0816	1.7673		4.3390	3.7687	3.2685	3.9138	2.5625	3.7794
H13	2.1905	2.4677	5.9667	6.5608	4.1911	3.5295	2.8076	1.0981	4.4713	3.9139	3.7687	4.3390		2.6167	3.1615	1.7701	3.8184	1.7758
H14	2.1905	2.4677	5.9667	6.5608	4.1911	3.5295	1.0981	2.8076	3.9139	4.4713	4.3390	3.7687	2.6167		1.7701	3.1615	1.7758	3.8184
H15	2.2022	3.0804	4.7145	5.0573	2.9261	2.9169	1.0984	2.8103	2.3724	3.2113	3.9138	3.2685	3.1615	1.7701		2.6224	1.7766	3.8221
H16	2.2022	3.0804	4.7145	5.0573	2.9261	2.9169	2.8103	1.0984	3.2113	2.3724	3.2685	3.9138	1.7701	3.1615	2.6224		3.8221	1.7766
H17	2.1985	2.5216	4.8964	5.5936	3.4387	2.7897	1.0985	3.5142	3.0325	4.1227	3.7794	2.5625	3.8184	1.7758	1.7766	3.8221		4.3670
H18	2.1985	2.5216	4.8964	5.5936	3.4387	2.7897	3.5142	1.0985	4.1227	3.0325	2.5625	3.7794	1.7758	3.8184	3.8221	1.7766	4.3670

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	114.653	C1	C6	H11	108.742
C1	C6	H12	108.742	C1	C7	H14	110.650
C1	C7	H15	111.557	C1	C7	H17	111.261
C1	C8	H13	110.650	C1	C8	H16	111.557
C1	C8	H18	111.261	H2	C1	C6	105.639
H2	C1	C7	107.301	H2	C1	C8	107.301
S3	C5	C6	108.303	S3	C5	H9	107.792
S3	C5	H10	107.792	H4	S3	C5	97.100
C5	C6	H11	108.759	C5	C6	H12	108.759
C6	C1	C7	112.543	C6	C1	C8	112.543
C6	C5	H9	111.599	C6	C5	H10	111.599
C7	C1	C8	111.081	H9	C5	H10	109.598
H11	C6	H12	106.911	H13	C8	H16	107.388
H13	C8	H18	107.883	H14	C7	H15	107.388
H14	C7	H17	107.883	H15	C7	H17	107.931
H16	C8	H18	107.931

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.017
2	H	0.179
3	S	-0.049
4	H	0.073
5	C	-0.673
6	C	-0.291
7	C	-0.669
8	C	-0.669
9	H	0.252
10	H	0.252
11	H	0.198
12	H	0.198
13	H	0.198
14	H	0.198
15	H	0.192
16	H	0.192
17	H	0.200
18	H	0.200

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

	x	y	z	Total
	0.905	-1.837	0.000	2.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.599	5.440	0.000
y	5.440	-51.007	0.000
z	0.000	0.000	-48.000

Traceless
	x	y	z
x	3.904	5.440	0.000
y	5.440	-4.207	0.000
z	0.000	0.000	0.303

Polar
3z²-r²	0.606
x²-y²	5.407
xy	5.440
xz	0.000
yz	0.000

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

	x	y	z
x	12.072	-1.599	0.000
y	-1.599	10.028	0.000
z	0.000	0.000	8.028

<r²> (average value of r²) Å²

<r²>	237.236
(<r²>)^1/2	15.402

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

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