CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-592.924878
Energy at 298.15K	-592.937686
Nuclear repulsion energy	301.938335

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3053	13.50
2	A	3126	3016	23.42
3	A	3118	3008	65.37
4	A	3112	3002	36.59
5	A	3108	2999	8.99
6	A	3095	2987	11.41
7	A	3072	2965	7.57
8	A	3054	2947	21.76
9	A	3050	2943	10.61
10	A	3046	2939	16.83
11	A	3037	2930	11.27
12	A	2464	2378	42.61
13	A	1574	1519	10.65
14	A	1567	1512	10.57
15	A	1565	1510	7.67
16	A	1564	1509	2.57
17	A	1547	1492	2.90
18	A	1528	1474	7.71
19	A	1465	1414	1.82
20	A	1463	1412	17.09
21	A	1413	1364	2.41
22	A	1392	1343	1.52
23	A	1367	1319	0.61
24	A	1340	1293	10.18
25	A	1300	1254	14.60
26	A	1261	1217	6.07
27	A	1198	1156	0.40
28	A	1160	1119	3.06
29	A	1096	1057	2.51
30	A	1045	1009	3.23
31	A	1026	990	2.87
32	A	1014	978	9.03
33	A	932	899	0.63
34	A	885	854	6.41
35	A	872	842	1.79
36	A	816	788	2.45
37	A	764	738	11.81
38	A	687	663	6.01
39	A	460	444	0.29
40	A	393	379	0.11
41	A	382	369	1.57
42	A	257	248	0.10
43	A	236	227	1.59
44	A	213	206	0.12
45	A	197	191	2.35
46	A	146	141	20.85
47	A	103	99	0.03
48	A	70	67	11.01

Unscaled Zero Point Vibrational Energy (zpe) 35371.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34129.5 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/3-21G

A	B	C
0.14735	0.04851	0.03913

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	1.908	-0.003
H2	-1.016	2.072	-0.310
H3	0.107	2.153	1.063
H4	0.665	2.592	-0.568
S5	-2.258	-0.402	-0.173
H6	-2.736	-1.526	0.459
C7	-0.465	-0.530	0.512
H8	-0.494	-0.282	1.575
H9	-0.148	-1.563	0.372
C10	0.451	0.445	-0.245
H11	0.380	0.222	-1.318
C12	2.533	-1.113	-0.223
H13	3.590	-1.165	0.060
H14	2.018	-1.953	0.254
H15	2.464	-1.241	-1.310
C16	1.925	0.242	0.200
H17	2.522	1.052	-0.241
H18	1.985	0.357	1.291

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0943	1.0971	1.0956	3.2503	4.4289	2.5391	2.7486	3.4960	1.5448	2.1690	3.9353	4.7104	4.3547	4.1943	2.5382	2.6542	2.8171
H2	1.0943		1.7761	1.7780	2.7721	4.0620	2.7839	3.0613	3.7995	2.1922	2.5279	4.7697	5.6423	5.0722	4.9077	3.5015	3.6831	3.8094
H3	1.0971	1.7761		1.7787	3.6947	4.6888	2.7979	2.5597	3.7886	2.1793	3.0783	4.2669	4.9141	4.6005	4.7647	2.7753	2.9575	2.6083
H4	1.0956	1.7780	1.7787		4.2031	5.4390	3.4914	3.7679	4.3373	2.1823	2.5029	4.1641	4.8033	4.8133	4.2990	2.7751	2.4354	3.1926
S5	3.2503	2.7721	3.6947	4.2031		1.3753	1.9236	2.4871	2.4697	2.8396	2.9433	4.8444	5.9029	4.5690	4.9293	4.2495	4.9971	4.5528
H6	4.4289	4.0620	4.6888	5.4390	1.3753		2.4805	2.7971	2.5902	3.8131	3.9908	5.3296	6.3495	4.7779	5.5004	4.9926	5.8980	5.1510
C7	2.5391	2.7839	2.7979	3.4914	1.9236	2.4805		1.0925	1.0902	1.5371	2.1515	3.1419	4.1299	2.8739	3.5221	2.5316	3.4630	2.7202
H8	2.7486	3.0613	2.5597	3.7679	2.4871	2.7971	1.0925		1.7918	2.1763	3.0645	3.6177	4.4448	3.2934	4.2417	2.8319	3.7649	2.5759
H9	3.4960	3.7995	3.7886	4.3373	2.4697	2.5902	1.0902	1.7918		2.1843	2.5141	2.7830	3.7723	2.2038	3.1230	2.7546	3.7870	3.0139
C10	1.5448	2.1922	2.1793	2.1823	2.8396	3.8131	1.5371	2.1763	2.1843		1.0980	2.6003	3.5411	2.9075	2.8329	1.5533	2.1582	2.1728
H11	2.1690	2.5279	3.0783	2.5029	2.9433	3.9908	2.1515	3.0645	2.5141	1.0980		2.7596	3.7586	3.1439	2.5457	2.1661	2.5370	3.0661
C12	3.9353	4.7697	4.2669	4.1641	4.8444	5.3296	3.1419	3.6177	2.7830	2.6003	2.7596		1.0956	1.0951	1.0963	1.5443	2.1645	2.1802
H13	4.7104	5.6423	4.9141	4.8033	5.9029	6.3495	4.1299	4.4448	3.7723	3.5411	3.7586	1.0956		1.7694	1.7750	2.1845	2.4789	2.5314
H14	4.3547	5.0722	4.6005	4.8133	4.5690	4.7779	2.8739	3.2934	2.2038	2.9075	3.1439	1.0951	1.7694		1.7755	2.1979	3.0865	2.5324
H15	4.1943	4.9077	4.7647	4.2990	4.9293	5.5004	3.5221	4.2417	3.1230	2.8329	2.5457	1.0963	1.7750	1.7755		2.1836	2.5297	3.0895
C16	2.5382	3.5015	2.7753	2.7751	4.2495	4.9926	2.5316	2.8319	2.7546	1.5533	2.1661	1.5443	2.1845	2.1979	2.1836		1.0979	1.0986
H17	2.6542	3.6831	2.9575	2.4354	4.9971	5.8980	3.4630	3.7649	3.7870	2.1582	2.5370	2.1645	2.4789	3.0865	2.5297	1.0979		1.7654
H18	2.8171	3.8094	2.6083	3.1926	4.5528	5.1510	2.7202	2.5759	3.0139	2.1728	3.0661	2.1802	2.5314	2.5324	3.0895	1.0986	1.7654

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	110.948	C1	C10	H11	109.140
C1	C10	C16	110.023	H2	C1	H3	108.283
H2	C1	H4	108.559	H2	C1	C10	111.183
H3	C1	H4	108.423	H3	C1	C10	109.997
H4	C1	C10	110.321	S5	C7	H8	107.897
S5	C7	H9	106.779	S5	C7	C10	109.769
H6	S5	C7	96.086	C7	C10	H11	108.314
C7	C10	C16	110.006	H8	C7	H9	110.348
H8	C7	C10	110.572	H9	C7	C10	111.343
C10	C16	C12	114.168	C10	C16	H17	107.746
C10	C16	H18	108.828	H11	C10	C16	108.348
C12	C16	H17	108.836	C12	C16	H18	110.022
H13	C12	H14	107.744	H13	C12	H15	108.153
H13	C12	C16	110.533	H14	C12	H15	108.239
H14	C12	C16	111.632	H15	C12	C16	110.419
H17	C16	H18	106.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.537	-0.577
2	H	0.216	0.197
3	H	0.184	0.140
4	H	0.187	0.132
5	S	-0.007	-0.377
6	H	0.068	0.229
7	C	-0.571	-0.490
8	H	0.223	0.203
9	H	0.231	0.207
10	C	-0.240	0.354
11	H	0.207	0.043
12	C	-0.559	-0.274
13	H	0.191	0.095
14	H	0.187	0.065
15	H	0.191	0.071
16	C	-0.351	-0.137
17	H	0.194	0.060
18	H	0.185	0.060

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

	x	y	z	Total
	1.655	-0.789	0.998	2.087
CHELPG
AIM
ESP	1.666	-0.814	1.018	2.115

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.481	2.574	-2.095
y	2.574	-46.070	-1.621
z	-2.095	-1.621	-48.202

Traceless
	x	y	z
x	-3.345	2.574	-2.095
y	2.574	3.271	-1.621
z	-2.095	-1.621	0.074

Polar
3z²-r²	0.147
x²-y²	-4.410
xy	2.574
xz	-2.095
yz	-1.621

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

	x	y	z
x	12.048	0.537	0.245
y	0.537	9.380	-0.460
z	0.245	-0.460	7.931

<r²> (average value of r²) Å²

<r²>	293.896
(<r²>)^1/2	17.143

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

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