CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-593.825838
Energy at 298.15K	-593.838518
Nuclear repulsion energy	309.512814

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 LSDA/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3020	19.93
2	A	3062	3013	16.54
3	A	3056	3007	18.55
4	A	3049	3000	15.79
5	A	3047	2998	5.57
6	A	2998	2950	13.79
7	A	2977	2929	18.79
8	A	2969	2922	21.67
9	A	2966	2918	14.78
10	A	2952	2904	16.62
11	A	2938	2891	2.35
12	A	2636	2594	3.31
13	A	1432	1409	9.99
14	A	1423	1400	7.63
15	A	1423	1400	6.77
16	A	1415	1392	8.70
17	A	1401	1379	1.82
18	A	1391	1369	5.45
19	A	1344	1323	3.58
20	A	1338	1317	22.96
21	A	1326	1305	0.77
22	A	1314	1293	0.58
23	A	1261	1241	0.53
24	A	1239	1219	4.71
25	A	1203	1184	4.25
26	A	1175	1157	7.26
27	A	1158	1139	0.10
28	A	1125	1107	2.43
29	A	1072	1055	0.67
30	A	1028	1012	1.08
31	A	994	978	2.48
32	A	943	928	3.94
33	A	926	911	5.85
34	A	871	857	4.04
35	A	839	825	1.87
36	A	793	781	6.00
37	A	770	758	1.96
38	A	722	710	1.90
39	A	444	437	0.23
40	A	395	389	0.05
41	A	368	362	1.07
42	A	255	251	0.34
43	A	247	243	0.14
44	A	206	202	0.13
45	A	198	195	2.06
46	A	162	160	15.36
47	A	98	96	0.37
48	A	68	67	6.12

Unscaled Zero Point Vibrational Energy (zpe) 34041.6 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 33496.9 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 LSDA/6-31G(2df,p)

A	B	C
0.15565	0.05201	0.04156

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.063	1.848	0.025
H2	-1.099	2.006	-0.322
H3	-0.045	2.045	1.112
H4	0.578	2.600	-0.465
S5	-2.165	-0.392	-0.133
H6	-2.606	-1.595	0.309
C7	-0.448	-0.587	0.413
H8	-0.386	-0.461	1.510
H9	-0.109	-1.605	0.159
C10	0.425	0.447	-0.264
H11	0.369	0.265	-1.358
C12	2.482	-1.050	-0.172
H13	3.556	-1.080	0.072
H14	2.003	-1.877	0.378
H15	2.379	-1.269	-1.250
C16	1.871	0.288	0.169
H17	2.457	1.099	-0.303
H18	1.934	0.472	1.260

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1034	1.1056	1.1028	3.0755	4.2892	2.4956	2.7639	3.4552	1.5113	2.1454	3.8620	4.6556	4.2743	4.1599	2.4886	2.6491	2.7215
H2	1.1034		1.7799	1.7844	2.6313	3.9541	2.7730	3.1542	3.7747	2.1812	2.5019	4.7103	5.5991	5.0192	4.8670	3.4656	3.6696	3.7486
H3	1.1056	1.7799		1.7841	3.4617	4.5224	2.7532	2.5597	3.7725	2.1607	3.0725	4.1970	4.8802	4.4851	4.7369	2.7651	3.0257	2.5318
H4	1.1028	1.7844	1.7841		4.0724	5.3227	3.4614	3.7678	4.3058	2.1677	2.5089	4.1274	4.7648	4.7737	4.3397	2.7236	2.4103	3.0564
S5	3.0755	2.6313	3.4617	4.0724		1.3549	1.8121	2.4226	2.4043	2.7258	2.8896	4.6935	5.7657	4.4539	4.7607	4.1035	4.8592	4.4144
H6	4.2892	3.9541	4.5224	5.3227	1.3549		2.3842	2.7677	2.5016	3.6996	3.8837	5.1402	6.1884	4.6185	5.2335	4.8588	5.7677	5.0785
C7	2.4956	2.7730	2.7532	3.4614	1.8121	2.3842		1.1064	1.1018	1.5134	2.1276	3.0235	4.0485	2.7698	3.3497	2.4903	3.4342	2.7411
H8	2.7639	3.1542	2.5597	3.7678	2.4226	2.7677	1.1064		1.7919	2.1516	3.0527	3.3769	4.2416	2.9991	3.9894	2.7297	3.7148	2.5126
H9	3.4552	3.7747	3.7725	4.3058	2.4043	2.5016	1.1018	1.7919		2.1619	2.4540	2.6707	3.7036	2.1410	2.8790	2.7391	3.7561	3.1147
C10	1.5113	2.1812	2.1607	2.1677	2.7258	3.6996	1.5134	2.1516	2.1619		1.1101	2.5457	3.4996	2.8816	2.7811	1.5171	2.1340	2.1447
H11	2.1454	2.5019	3.0725	2.5089	2.8896	3.8837	2.1276	3.0527	2.4540	1.1101		2.7570	3.7432	3.2050	2.5313	2.1417	2.4840	3.0572
C12	3.8620	4.7103	4.1970	4.1274	4.6935	5.1402	3.0235	3.3769	2.6707	2.5457	2.7570		1.1016	1.1031	1.1042	1.5103	2.1534	2.1612
H13	4.6556	5.5991	4.8802	4.7648	5.7657	6.1884	4.0485	4.2416	3.7036	3.4996	3.7432	1.1016		1.7723	1.7794	2.1731	2.4696	2.5408
H14	4.2743	5.0192	4.4851	4.7737	4.4539	4.6185	2.7698	2.9991	2.1410	2.8816	3.2050	1.1031	1.7723		1.7778	2.1795	3.0869	2.5108
H15	4.1599	4.8670	4.7369	4.3397	4.7607	5.2335	3.3497	3.9894	2.8790	2.7811	2.5313	1.1042	1.7794	1.7778		2.1670	2.5520	3.0873
C16	2.4886	3.4656	2.7651	2.7236	4.1035	4.8588	2.4903	2.7297	2.7391	1.5171	2.1417	1.5103	2.1731	2.1795	2.1670		1.1062	1.1087
H17	2.6491	3.6696	3.0257	2.4103	4.8592	5.7677	3.4342	3.7148	3.7561	2.1340	2.4840	2.1534	2.4696	3.0869	2.5520	1.1062		1.7633
H18	2.7215	3.7486	2.5318	3.0564	4.4144	5.0785	2.7411	2.5126	3.1147	2.1447	3.0572	2.1612	2.5408	2.5108	3.0873	1.1087	1.7633

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	111.196	C1	C10	H11	108.896
C1	C10	C16	110.518	H2	C1	H3	107.367
H2	C1	H4	107.956	H2	C1	C10	112.124
H3	C1	H4	107.776	H3	C1	C10	110.356
H4	C1	C10	111.081	S5	C7	H8	109.843
S5	C7	H9	108.744	S5	C7	C10	109.780
H6	S5	C7	96.607	C7	C10	H11	107.385
C7	C10	C16	110.518	H8	C7	H9	108.482
H8	C7	C10	109.445	H9	C7	C10	110.527
C10	C16	C12	114.463	C10	C16	H17	107.840
C10	C16	H18	108.525	H11	C10	C16	108.215
C12	C16	H17	109.809	C12	C16	H18	110.276
H13	C12	H14	107.005	H13	C12	H15	107.547
H13	C12	C16	111.658	H14	C12	H15	107.293
H14	C12	C16	112.078	H15	C12	C16	111.007
H17	C16	H18	105.518

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.503
2	H	0.174
3	H	0.146
4	H	0.144
5	S	-0.325
6	H	0.181
7	C	-0.244
8	H	0.150
9	H	0.154
10	C	0.031
11	H	0.118
12	C	-0.498
13	H	0.151
14	H	0.148
15	H	0.151
16	C	-0.231
17	H	0.129
18	H	0.124

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

	x	y	z	Total
	1.492	-0.694	0.605	1.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.365	2.329	-1.112
y	2.329	-45.125	-1.386
z	-1.112	-1.386	-47.888

Traceless
	x	y	z
x	-2.858	2.329	-1.112
y	2.329	3.501	-1.386
z	-1.112	-1.386	-0.643

Polar
3z²-r²	-1.286
x²-y²	-4.240
xy	2.329
xz	-1.112
yz	-1.386

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

	x	y	z
x	13.282	0.326	0.114
y	0.326	10.913	-0.095
z	0.114	-0.095	9.299

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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