CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-595.977136
Energy at 298.15K	-595.989915
Nuclear repulsion energy	304.524193

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3011	15.91
2	A	3113	3004	27.99
3	A	3104	2995	44.52
4	A	3100	2992	48.20
5	A	3095	2987	14.28
6	A	3053	2946	28.15
7	A	3049	2942	10.67
8	A	3034	2928	25.66
9	A	3030	2924	26.24
10	A	3016	2910	21.23
11	A	3007	2902	2.44
12	A	2686	2592	6.77
13	A	1509	1456	5.52
14	A	1501	1449	7.15
15	A	1500	1448	1.92
16	A	1498	1446	2.56
17	A	1485	1433	1.43
18	A	1477	1425	4.91
19	A	1416	1367	5.14
20	A	1415	1365	2.18
21	A	1388	1339	4.32
22	A	1373	1325	1.29
23	A	1331	1284	2.72
24	A	1307	1261	10.47
25	A	1271	1226	11.13
26	A	1229	1186	7.02
27	A	1179	1137	0.65
28	A	1145	1105	3.44
29	A	1081	1043	0.85
30	A	1037	1001	0.62
31	A	1029	993	1.98
32	A	981	947	4.62
33	A	941	908	0.47
34	A	894	863	2.74
35	A	869	839	0.74
36	A	800	772	0.76
37	A	777	750	7.63
38	A	716	691	1.40
39	A	454	438	0.12
40	A	395	381	0.09
41	A	377	364	0.88
42	A	252	244	0.04
43	A	239	230	0.51
44	A	206	199	0.25
45	A	198	191	1.45
46	A	168	162	14.35
47	A	96	93	0.23
48	A	66	63	5.65

Unscaled Zero Point Vibrational Energy (zpe) 35001.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33775.9 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 B3LYP/6-31G(2df,p)

A	B	C
0.14721	0.04974	0.03982

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	1.915	-0.004
H2	-0.991	2.114	-0.339
H3	0.086	2.171	1.061
H4	0.699	2.592	-0.545
S5	-2.221	-0.408	-0.171
H6	-2.704	-1.491	0.465
C7	-0.502	-0.523	0.490
H8	-0.519	-0.302	1.562
H9	-0.167	-1.552	0.352
C10	0.437	0.453	-0.235
H11	0.371	0.241	-1.312
C12	2.511	-1.115	-0.214
H13	3.571	-1.158	0.053
H14	2.020	-1.963	0.273
H15	2.436	-1.266	-1.297
C16	1.901	0.229	0.199
H17	2.504	1.037	-0.234
H18	1.976	0.352	1.288

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0935	1.0966	1.0946	3.2396	4.3932	2.5440	2.7689	3.4906	1.5351	2.1512	3.9209	4.6883	4.3670	4.1921	2.5264	2.6349	2.8106
H2	1.0935		1.7672	1.7683	2.8117	4.0721	2.8078	3.1103	3.8210	2.1937	2.5121	4.7650	5.6280	5.1054	4.9078	3.4942	3.6591	3.8158
H3	1.0966	1.7672		1.7699	3.6735	4.6426	2.8160	2.5944	3.7981	2.1806	3.0715	4.2778	4.9234	4.6312	4.7845	2.7944	2.9682	2.6333
H4	1.0946	1.7683	1.7699		4.2034	5.4105	3.4954	3.7810	4.3272	2.1771	2.4943	4.1387	4.7609	4.8123	4.2967	2.7534	2.4027	3.1642
S5	3.2396	2.8117	3.6735	4.2034		1.3455	1.8456	2.4318	2.4092	2.7953	2.9052	4.7846	5.8448	4.5390	4.8674	4.1880	4.9419	4.5083
H6	4.3932	4.0721	4.6426	5.4105	1.3455		2.4057	2.7194	2.5408	3.7600	3.9509	5.2722	6.2973	4.7514	5.4380	4.9235	5.8315	5.0969
C7	2.5440	2.8078	2.8160	3.4954	1.8456	2.4057		1.0946	1.0908	1.5365	2.1427	3.1500	4.1452	2.9121	3.5180	2.5351	3.4635	2.7464
H8	2.7689	3.1103	2.5944	3.7810	2.4318	2.7194	1.0946		1.7749	2.1709	3.0565	3.6047	4.4423	3.2963	4.2229	2.8278	3.7625	2.5933
H9	3.4906	3.8210	3.7981	4.3272	2.4092	2.5408	1.0908	1.7749		2.1745	2.5042	2.7712	3.7700	2.2262	3.0942	2.7334	3.7654	3.0148
C10	1.5351	2.1937	2.1806	2.1771	2.7953	3.7600	1.5365	2.1709	2.1745		1.0990	2.5993	3.5351	2.9323	2.8417	1.5433	2.1478	2.1676
H11	2.1512	2.5121	3.0715	2.4943	2.9052	3.9509	2.1427	3.0565	2.5042	1.0990		2.7605	3.7497	3.1760	2.5562	2.1503	2.5190	3.0574
C12	3.9209	4.7650	4.2778	4.1387	4.7846	5.2722	3.1500	3.6047	2.7712	2.5993	2.7605		1.0944	1.0944	1.0958	1.5323	2.1517	2.1664
H13	4.6883	5.6280	4.9234	4.7609	5.8448	6.2973	4.1452	4.4423	3.7700	3.5351	3.7497	1.0944		1.7611	1.7676	2.1754	2.4572	2.5192
H14	4.3670	5.1054	4.6312	4.8123	4.5390	4.7514	2.9121	3.2963	2.2262	2.9323	3.1760	1.0944	1.7611		1.7676	2.1964	3.0806	2.5274
H15	4.1921	4.9078	4.7845	4.2967	4.8674	5.4380	3.5180	4.2229	3.0942	2.8417	2.5562	1.0958	1.7676	1.7676		2.1813	2.5370	3.0840
C16	2.5264	3.4942	2.7944	2.7534	4.1880	4.9235	2.5351	2.8278	2.7334	1.5433	2.1503	1.5323	2.1754	2.1964	2.1813		1.0970	1.0988
H17	2.6349	3.6591	2.9682	2.4027	4.9419	5.8315	3.4635	3.7625	3.7654	2.1478	2.5190	2.1517	2.4572	3.0806	2.5370	1.0970		1.7513
H18	2.8106	3.8158	2.6333	3.1642	4.5083	5.0969	2.7464	2.5933	3.0148	2.1676	3.0574	2.1664	2.5192	2.5274	3.0840	1.0988	1.7513

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.832	C1	C10	H11	108.365
C1	C10	C16	110.310	H2	C1	H3	107.593
H2	C1	H4	107.833	H2	C1	C10	112.043
H3	C1	H4	107.746	H3	C1	C10	110.804
H4	C1	C10	110.650	S5	C7	H8	108.903
S5	C7	H9	107.460	S5	C7	C10	111.152
H6	S5	C7	96.597	C7	C10	H11	107.621
C7	C10	C16	110.804	H8	C7	H9	108.615
H8	C7	C10	110.059	H9	C7	C10	110.571
C10	C16	C12	115.372	C10	C16	H17	107.670
C10	C16	H18	109.096	H11	C10	C16	107.753
C12	C16	H17	108.708	C12	C16	H18	109.753
H13	C12	H14	107.141	H13	C12	H15	107.615
H13	C12	C16	110.722	H14	C12	H15	107.620
H14	C12	C16	112.406	H15	C12	C16	111.115
H17	C16	H18	105.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	H	0.138
3	H	0.114
4	H	0.112
5	S	-0.283
6	H	0.150
7	C	-0.191
8	H	0.123
9	H	0.128
10	C	0.041
11	H	0.089
12	C	-0.392
13	H	0.115
14	H	0.117
15	H	0.118
16	C	-0.170
17	H	0.098
18	H	0.094

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

	x	y	z	Total
	1.467	-0.557	0.808	1.765
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.629	2.149	-1.628
y	2.149	-46.015	-1.743
z	-1.628	-1.743	-47.521

Traceless
	x	y	z
x	-2.860	2.149	-1.628
y	2.149	2.560	-1.743
z	-1.628	-1.743	0.301

Polar
3z²-r²	0.601
x²-y²	-3.613
xy	2.149
xz	-1.628
yz	-1.743

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

	x	y	z
x	12.961	0.271	0.143
y	0.271	10.523	-0.124
z	0.143	-0.124	9.142

<r²> (average value of r²) Å²

<r²>	289.346
(<r²>)^1/2	17.010

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: B3LYP/6-31G(2df,p)

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, 2-methyl-)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)