CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-596.020106
Energy at 298.15K	-596.032945
Nuclear repulsion energy	300.080516

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2986	97.03
2	A'	3088	2984	67.59
3	A'	3067	2963	26.37
4	A'	3030	2928	1.78
5	A'	3024	2922	40.46
6	A'	3003	2902	12.47
7	A'	2612	2524	19.64
8	A'	1531	1480	14.23
9	A'	1527	1476	8.81
10	A'	1513	1462	0.50
11	A'	1502	1452	7.76
12	A'	1439	1391	7.73
13	A'	1404	1357	1.03
14	A'	1353	1308	26.55
15	A'	1283	1240	15.27
16	A'	1209	1169	2.91
17	A'	1148	1109	3.05
18	A'	1021	986	0.65
19	A'	982	949	1.77
20	A'	869	839	0.83
21	A'	775	749	0.85
22	A'	745	719	7.36
23	A'	524	506	0.74
24	A'	383	370	0.53
25	A'	251	243	0.75
26	A'	244	235	0.51
27	A'	181	175	1.68
28	A"	3120	3015	20.71
29	A"	3086	2982	23.72
30	A"	3080	2976	10.32
31	A"	3055	2952	15.64
32	A"	3023	2921	35.90
33	A"	1518	1467	1.53
34	A"	1504	1454	0.56
35	A"	1418	1370	10.60
36	A"	1383	1337	1.53
37	A"	1332	1288	0.14
38	A"	1227	1185	5.16
39	A"	1109	1071	0.58
40	A"	980	947	1.12
41	A"	965	933	1.19
42	A"	931	900	0.01
43	A"	777	751	4.62
44	A"	370	357	0.02
45	A"	238	230	0.06
46	A"	172	166	16.60
47	A"	98	95	1.49
48	A"	52	50	7.96

Unscaled Zero Point Vibrational Energy (zpe) 35117.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 33933.8 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/6-311G*

A	B	C
0.19735	0.03942	0.03678

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.543	0.665	0.000
H2	1.894	1.705	0.000
S3	-2.555	-0.275	0.000
H4	-2.940	-1.571	0.000
C5	-0.733	-0.588	0.000
C6	0.000	0.754	0.000
C7	2.098	-0.000	1.267
C8	2.098	-0.000	-1.267
H9	-0.483	-1.173	0.886
H10	-0.483	-1.173	-0.886
H11	-0.318	1.330	-0.877
H12	-0.318	1.330	0.877
H13	3.189	0.075	-1.300
H14	3.189	0.075	1.300
H15	1.848	-1.065	1.314
H16	1.848	-1.065	-1.314
H17	1.707	0.473	2.173
H18	1.707	0.473	-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		1.0979	4.2037	5.0092	2.5978	1.5453	1.5349	1.5349	2.8752	2.8752	2.1619	2.1619	2.1791	2.1791	2.1932	2.1932	2.1876	2.1876
H2	1.0979		4.8691	5.8392	3.4870	2.1192	2.1343	2.1343	3.8363	3.8363	2.4088	2.4088	2.4546	2.4546	3.0658	3.0658	2.5051	2.5051
S3	4.2037	4.8691		1.3524	1.8487	2.7540	4.8299	4.8299	2.4253	2.4253	2.8887	2.8887	5.8991	5.8991	4.6620	4.6620	4.8415	4.8415
H4	5.0092	5.8392	1.3524		2.4159	3.7482	5.4270	5.4270	2.6417	2.6417	4.0070	4.0070	6.4776	6.4776	4.9906	4.9906	5.5218	5.5218
C5	2.5978	3.4870	1.8487	2.4159		1.5295	3.1567	3.1567	1.0904	1.0904	2.1494	2.1494	4.1844	4.1844	2.9349	2.9349	3.4350	3.4350
C6	1.5453	2.1192	2.7540	3.7482	1.5295		2.5644	2.5644	2.1752	2.1752	1.0960	1.0960	3.5100	3.5100	2.9068	2.9068	2.7774	2.7774
C7	1.5349	2.1343	4.8299	5.4270	3.1567	2.5644		2.5342	2.8606	3.5602	3.4932	2.7854	2.7907	1.0938	1.0944	2.8030	1.0942	3.4944
C8	1.5349	2.1343	4.8299	5.4270	3.1567	2.5644	2.5342		3.5602	2.8606	2.7854	3.4932	1.0938	2.7907	2.8030	1.0944	3.4944	1.0942
H9	2.8752	3.8363	2.4253	2.6417	1.0904	2.1752	2.8606	3.5602		1.7727	3.0655	2.5077	4.4523	3.9003	2.3728	3.2075	3.0264	4.1065
H10	2.8752	3.8363	2.4253	2.6417	1.0904	2.1752	3.5602	2.8606	1.7727		2.5077	3.0655	3.9003	4.4523	3.2075	2.3728	4.1065	3.0264
H11	2.1619	2.4088	2.8887	4.0070	2.1494	1.0960	3.4932	2.7854	3.0655	2.5077		1.7536	3.7485	4.3142	3.9018	3.2582	3.7597	2.5524
H12	2.1619	2.4088	2.8887	4.0070	2.1494	1.0960	2.7854	3.4932	2.5077	3.0655	1.7536		4.3142	3.7485	3.2582	3.9018	2.5524	3.7597
H13	2.1791	2.4546	5.8991	6.4776	4.1844	3.5100	2.7907	1.0938	4.4523	3.9003	3.7485	4.3142		2.6010	3.1513	1.7596	3.7973	1.7651
H14	2.1791	2.4546	5.8991	6.4776	4.1844	3.5100	1.0938	2.7907	3.9003	4.4523	4.3142	3.7485	2.6010		1.7596	3.1513	1.7651	3.7973
H15	2.1932	3.0658	4.6620	4.9906	2.9349	2.9068	1.0944	2.8030	2.3728	3.2075	3.9018	3.2582	3.1513	1.7596		2.6277	1.7668	3.8133
H16	2.1932	3.0658	4.6620	4.9906	2.9349	2.9068	2.8030	1.0944	3.2075	2.3728	3.2582	3.9018	1.7596	3.1513	2.6277		3.8133	1.7668
H17	2.1876	2.5051	4.8415	5.5218	3.4350	2.7774	1.0942	3.4944	3.0264	4.1065	3.7597	2.5524	3.7973	1.7651	1.7668	3.8133		4.3460
H18	2.1876	2.5051	4.8415	5.5218	3.4350	2.7774	3.4944	1.0942	4.1065	3.0264	2.5524	3.7597	1.7651	3.7973	3.8133	1.7668	4.3460

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	115.312	C1	C6	H11	108.669
C1	C6	H12	108.669	C1	C7	H14	110.864
C1	C7	H15	111.966	C1	C7	H17	111.522
C1	C8	H13	110.864	C1	C8	H16	111.966
C1	C8	H18	111.522	H2	C1	C6	105.334
H2	C1	C7	107.147	H2	C1	C8	107.147
S3	C5	C6	108.851	S3	C5	H9	108.442
S3	C5	H10	108.442	H4	S3	C5	96.772
C5	C6	H11	108.779	C5	C6	H12	108.779
C6	C1	C7	112.716	C6	C1	C8	112.716
C6	C5	H9	111.138	C6	C5	H10	111.138
C7	C1	C8	111.280	H9	C5	H10	108.752
H11	C6	H12	106.259	H13	C8	H16	107.053
H13	C8	H18	107.548	H14	C7	H15	107.053
H14	C7	H17	107.548	H15	C7	H17	107.659
H16	C8	H18	107.659

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.208	0.354
2	H	0.204	-0.050
3	S	-0.105	-0.355
4	H	0.136	0.199
5	C	-0.557	-0.179
6	C	-0.420	-0.119
7	C	-0.611	-0.369
8	C	-0.611	-0.369
9	H	0.243	0.114
10	H	0.243	0.114
11	H	0.221	0.079
12	H	0.221	0.079
13	H	0.210	0.092
14	H	0.210	0.092
15	H	0.202	0.080
16	H	0.202	0.080
17	H	0.210	0.079
18	H	0.210	0.079

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

	x	y	z	Total
	1.677	-0.865	0.000	1.887
CHELPG
AIM
ESP	1.664	-0.913	0.000	1.898

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.292	3.480	0.000
y	3.480	-45.832	0.000
z	0.000	0.000	-50.251

Traceless
	x	y	z
x	-4.250	3.480	0.000
y	3.480	5.440	0.000
z	0.000	0.000	-1.189

Polar
3z²-r²	-2.379
x²-y²	-6.460
xy	3.480
xz	0.000
yz	0.000

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

	x	y	z
x	13.738	0.499	0.000
y	0.499	10.057	0.000
z	0.000	0.000	9.629

<r²> (average value of r²) Å²

<r²>	313.910
(<r²>)^1/2	17.718

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

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

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