CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.558169
Energy at 298.15K	-45.570989
Nuclear repulsion energy	139.780380

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	2988	133.59
2	A'	3065	2987	83.16
3	A'	3041	2963	28.37
4	A'	2993	2917	27.01
5	A'	2979	2903	32.16
6	A'	2964	2889	18.13
7	A'	2471	2408	42.50
8	A'	1533	1494	13.91
9	A'	1530	1491	10.61
10	A'	1517	1479	1.36
11	A'	1501	1462	6.74
12	A'	1435	1399	10.00
13	A'	1400	1364	0.12
14	A'	1341	1307	28.87
15	A'	1272	1239	14.30
16	A'	1210	1179	4.40
17	A'	1148	1119	3.06
18	A'	1014	988	0.18
19	A'	973	948	1.69
20	A'	835	813	1.19
21	A'	756	737	2.17
22	A'	706	688	13.20
23	A'	512	499	0.59
24	A'	374	364	0.76
25	A'	249	242	1.18
26	A'	236	230	1.29
27	A'	177	173	2.12
28	A"	3117	3037	29.56
29	A"	3062	2984	36.52
30	A"	3056	2978	9.78
31	A"	3036	2959	17.14
32	A"	2974	2898	49.52
33	A"	1520	1481	1.56
34	A"	1511	1472	1.17
35	A"	1417	1381	11.72
36	A"	1374	1339	4.09
37	A"	1319	1285	0.00
38	A"	1215	1184	3.82
39	A"	1094	1066	0.01
40	A"	977	952	0.52
41	A"	962	938	0.83
42	A"	926	902	0.11
43	A"	779	759	3.97
44	A"	363	354	0.00
45	A"	231	225	0.09
46	A"	173	169	21.31
47	A"	97	95	1.54
48	A"	64	62	6.74

Unscaled Zero Point Vibrational Energy (zpe) 34781.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33894.4 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/CEP-121G

A	B	C
0.19282	0.03795	0.03545

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.324	0.005	0.000
H2	2.140	0.747	0.000
S3	-2.796	1.209	0.000
H4	-3.792	0.235	0.000
C5	-1.298	0.001	0.000
C6	0.000	0.840	0.000
C7	1.486	-0.859	1.283
C8	1.486	-0.859	-1.283
H9	-1.379	-0.625	0.894
H10	-1.379	-0.625	-0.894
H11	-0.003	1.496	-0.883
H12	-0.003	1.496	0.883
H13	2.482	-1.322	-1.314
H14	2.482	-1.322	1.314
H15	0.746	-1.671	1.322
H16	0.746	-1.671	-1.322
H17	1.369	-0.250	2.190
H18	1.369	-0.250	-2.190

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1031	4.2926	5.1216	2.6226	1.5661	1.5550	1.5550	2.9157	2.9157	2.1834	2.1834	2.1975	2.1975	2.2115	2.2115	2.2056	2.2056
H2	1.1031		4.9578	5.9545	3.5186	2.1425	2.1571	2.1571	3.8811	3.8811	2.4362	2.4362	2.4750	2.4750	3.0885	3.0885	2.5274	2.5274
S3	4.2926	4.9578		1.3931	1.9241	2.8200	4.9255	4.9255	2.4838	2.4838	2.9435	2.9435	5.9995	5.9995	4.7525	4.7525	4.9265	4.9265
H4	5.1216	5.9545	1.3931		2.5048	3.8400	5.5412	5.5412	2.7135	2.7135	4.0902	4.0902	6.5971	6.5971	5.0965	5.0965	5.6273	5.6273
C5	2.6226	3.5186	1.9241	2.5048		1.5460	3.1843	3.1843	1.0941	1.0941	2.1668	2.1668	4.2157	4.2157	2.9533	2.9533	3.4602	3.4602
C6	1.5661	2.1425	2.8200	3.8400	1.5460		2.5969	2.5969	2.2013	2.2013	1.1003	1.1003	3.5450	3.5450	2.9346	2.9346	2.8037	2.8037
C7	1.5550	2.1571	4.9255	5.5412	3.1843	2.5969		2.5656	2.9007	3.6058	3.5297	2.8154	2.8199	1.0989	1.0994	2.8272	1.0993	3.5281
C8	1.5550	2.1571	4.9255	5.5412	3.1843	2.5969	2.5656		3.6058	2.9007	2.8154	3.5297	1.0989	2.8199	2.8272	1.0994	3.5281	1.0993
H9	2.9157	3.8811	2.4838	2.7135	1.0941	2.2013	2.9007	3.6058		1.7881	3.0903	2.5281	4.5024	3.9460	2.4067	3.2435	3.0607	4.1474
H10	2.9157	3.8811	2.4838	2.7135	1.0941	2.2013	3.6058	2.9007	1.7881		2.5281	3.0903	3.9460	4.5024	3.2435	2.4067	4.1474	3.0607
H11	2.1834	2.4362	2.9435	4.0902	2.1668	1.1003	3.5297	2.8154	3.0903	2.5281		1.7666	3.7824	4.3532	3.9316	3.2842	3.7920	2.5769
H12	2.1834	2.4362	2.9435	4.0902	2.1668	1.1003	2.8154	3.5297	2.5281	3.0903	1.7666		4.3532	3.7824	3.2842	3.9316	2.5769	3.7920
H13	2.1975	2.4750	5.9995	6.5971	4.2157	3.5450	2.8199	1.0989	4.5024	3.9460	3.7824	4.3532		2.6287	3.1763	1.7712	3.8305	1.7768
H14	2.1975	2.4750	5.9995	6.5971	4.2157	3.5450	1.0989	2.8199	3.9460	4.5024	4.3532	3.7824	2.6287		1.7712	3.1763	1.7768	3.8305
H15	2.2115	3.0885	4.7525	5.0965	2.9533	2.9346	1.0994	2.8272	2.4067	3.2435	3.9316	3.2842	3.1763	1.7712		2.6444	1.7777	3.8398
H16	2.2115	3.0885	4.7525	5.0965	2.9533	2.9346	2.8272	1.0994	3.2435	2.4067	3.2842	3.9316	1.7712	3.1763	2.6444		3.8398	1.7777
H17	2.2056	2.5274	4.9265	5.6273	3.4602	2.8037	1.0993	3.5281	3.0607	4.1474	3.7920	2.5769	3.8305	1.7768	1.7777	3.8398		4.3808
H18	2.2056	2.5274	4.9265	5.6273	3.4602	2.8037	3.5281	1.0993	4.1474	3.0607	2.5769	3.7920	1.7768	3.8305	3.8398	1.7777	4.3808

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	114.856	C1	C6	H11	108.682
C1	C6	H12	108.682	C1	C7	H14	110.618
C1	C7	H15	111.689	C1	C7	H17	111.233
C1	C8	H13	110.618	C1	C8	H16	111.689
C1	C8	H18	111.233	H2	C1	C6	105.456
H2	C1	C7	107.262	H2	C1	C8	107.262
S3	C5	C6	108.220	S3	C5	H9	107.563
S3	C5	H10	107.563	H4	S3	C5	96.760
C5	C6	H11	108.764	C5	C6	H12	108.764
C6	C1	C7	112.617	C6	C1	C8	112.617
C6	C5	H9	111.843	C6	C5	H10	111.843
C7	C1	C8	111.165	H9	C5	H10	109.613
H11	C6	H12	106.796	H13	C8	H16	107.363
H13	C8	H18	107.863	H14	C7	H15	107.363
H14	C7	H17	107.863	H15	C7	H17	107.900
H16	C8	H18	107.900

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.086
2	H	0.132
3	S	0.048
4	H	0.040
5	C	-0.593
6	C	-0.219
7	C	-0.516
8	C	-0.516
9	H	0.188
10	H	0.188
11	H	0.148
12	H	0.148
13	H	0.145
14	H	0.145
15	H	0.141
16	H	0.141
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
	1.087	-1.779	0.000	2.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.656	5.826	0.000
y	5.826	-50.384	0.000
z	0.000	0.000	-48.982

Traceless
	x	y	z
x	2.027	5.826	0.000
y	5.826	-2.065	0.000
z	0.000	0.000	0.038

Polar
3z²-r²	0.076
x²-y²	2.728
xy	5.826
xz	0.000
yz	0.000

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

	x	y	z
x	13.899	-1.335	0.000
y	-1.335	10.788	0.000
z	0.000	0.000	9.950

<r²> (average value of r²) Å²

<r²>	214.337
(<r²>)^1/2	14.640

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

using model chemistry: B3LYP/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: B3LYP/CEP-121G

States and conformations

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