CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-207.827123
Energy at 298.15K	-207.839765
Nuclear repulsion energy	229.838639

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3043	28.27
2	A	3137	3015	42.56
3	A	3127	3006	118.69
4	A	3123	3002	55.25
5	A	3120	2999	16.84
6	A	3086	2967	29.37
7	A	3076	2957	14.35
8	A	3043	2925	31.18
9	A	3037	2919	14.08
10	A	3035	2917	44.28
11	A	3025	2908	23.10
12	A	2501	2404	42.76
13	A	1532	1472	15.30
14	A	1525	1466	20.36
15	A	1523	1464	5.36
16	A	1523	1464	5.45
17	A	1513	1454	3.36
18	A	1494	1436	7.61
19	A	1440	1384	24.32
20	A	1439	1383	6.11
21	A	1397	1342	2.11
22	A	1376	1322	1.77
23	A	1344	1292	0.35
24	A	1318	1267	13.26
25	A	1291	1241	3.52
26	A	1242	1194	5.00
27	A	1196	1150	0.78
28	A	1160	1115	3.01
29	A	1097	1054	1.38
30	A	1051	1010	0.81
31	A	1048	1008	5.87
32	A	998	959	13.15
33	A	941	904	0.72
34	A	893	859	7.08
35	A	871	838	1.24
36	A	806	775	3.30
37	A	767	737	12.05
38	A	688	662	4.64
39	A	457	439	0.36
40	A	392	377	0.19
41	A	377	363	1.29
42	A	248	239	0.08
43	A	234	225	1.13
44	A	208	200	0.29
45	A	194	186	1.84
46	A	132	126	19.13
47	A	92	89	1.20
48	A	50	48	11.90

Unscaled Zero Point Vibrational Energy (zpe) 35166.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33801.7 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/LANL2DZ

A	B	C
0.14561	0.04823	0.03879

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.728	1.745	-0.010
H2	-1.764	1.775	-0.366
H3	-0.735	1.978	1.065
H4	-0.170	2.538	-0.524
S5	-2.613	-0.917	-0.337
H6	-2.922	-2.145	0.212
C7	-0.856	-0.774	0.414
H8	-0.961	-0.587	1.489
H9	-0.364	-1.736	0.257
C10	-0.071	0.368	-0.264
H11	-0.066	0.177	-1.349
C12	2.243	-0.849	-0.196
H13	3.292	-0.723	0.101
H14	1.881	-1.776	0.267
H15	2.218	-0.986	-1.285
C16	1.406	0.379	0.224
H17	1.883	1.285	-0.178
H18	1.423	0.484	1.321

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0963	1.0995	1.0979	3.2787	4.4710	2.5568	2.7813	3.5100	1.5463	2.1654	3.9477	4.7184	4.3904	4.2144	2.5439	2.6565	2.8255
H2	1.0963		1.7738	1.7746	2.8235	4.1279	2.8158	3.1087	3.8313	2.2038	2.5305	4.7926	5.6593	5.1281	4.9321	3.5136	3.6850	3.8299
H3	1.0995	1.7738		1.7767	3.7252	4.7441	2.8301	2.6096	3.8192	2.1908	3.0850	4.2954	4.9446	4.6448	4.7992	2.8015	2.9805	2.6373
H4	1.0979	1.7746	1.7767		4.2366	5.4814	3.5100	3.8004	4.3497	2.1880	2.5037	4.1713	4.7973	4.8417	4.3247	2.7755	2.4300	3.1871
S5	3.2787	2.8235	3.7252	4.2366		1.3794	1.9166	2.4847	2.4668	2.8499	2.9512	4.8590	5.9253	4.6158	4.9241	4.2607	5.0099	4.5831
H6	4.4710	4.1279	4.7441	5.4814	1.3794		2.4874	2.8110	2.5907	3.8297	3.9974	5.3404	6.3756	4.8175	5.4772	5.0101	5.9166	5.1976
C7	2.5568	2.8158	2.8301	3.5100	1.9166	2.4874		1.0956	1.0927	1.5428	2.1532	3.1597	4.1609	2.9190	3.5194	2.5463	3.4780	2.7564
H8	2.7813	3.1087	2.6096	3.8004	2.4847	2.8110	1.0956		1.7874	2.1857	3.0719	3.6297	4.4765	3.3146	4.2385	2.8527	3.7917	2.6190
H9	3.5100	3.8313	3.8192	4.3497	2.4668	2.5907	1.0927	1.7874		2.1876	2.5155	2.7908	3.7972	2.2456	3.0999	2.7585	3.7907	3.0419
C10	1.5463	2.2038	2.1908	2.1880	2.8499	3.8297	1.5428	2.1857	2.1876		1.1013	2.6152	3.5548	2.9477	2.8489	1.5557	2.1607	2.1810
H11	2.1654	2.5305	3.0850	2.5037	2.9512	3.9974	2.1532	3.0719	2.5155	1.1013		2.7769	3.7671	3.1960	2.5636	2.1637	2.5295	3.0720
C12	3.9477	4.7926	4.2954	4.1713	4.8590	5.3404	3.1597	3.6297	2.7908	2.6152	2.7769		1.0979	1.0975	1.0987	1.5443	2.1640	2.1793
H13	4.7184	5.6593	4.9446	4.7973	5.9253	6.3756	4.1609	4.4765	3.7972	3.5548	3.7671	1.0979		1.7681	1.7741	2.1884	2.4693	2.5378
H14	4.3904	5.1281	4.6448	4.8417	4.6158	4.8175	2.9190	3.3146	2.2456	2.9477	3.1960	1.0975	1.7681		1.7742	2.2072	3.0931	2.5351
H15	4.2144	4.9321	4.7992	4.3247	4.9241	5.4772	3.5194	4.2385	3.0999	2.8489	2.5636	1.0987	1.7741	1.7742		2.1916	2.5489	3.0964
C16	2.5439	3.5136	2.8015	2.7755	4.2607	5.0101	2.5463	2.8527	2.7585	1.5557	2.1637	1.5443	2.1884	2.2072	2.1916		1.1002	1.1019
H17	2.6565	3.6850	2.9805	2.4300	5.0099	5.9166	3.4780	3.7917	3.7907	2.1607	2.5295	2.1640	2.4693	3.0931	2.5489	1.1002		1.7611
H18	2.8255	3.8299	2.6373	3.1871	4.5831	5.1976	2.7564	2.6190	3.0419	2.1810	3.0720	2.1793	2.5378	2.5351	3.0964	1.1019	1.7611

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	111.727	C1	C10	H11	108.580
C1	C10	C16	110.186	H2	C1	H3	107.765
H2	C1	H4	107.944	H2	C1	C10	111.884
H3	C1	H4	107.903	H3	C1	C10	110.663
H4	C1	C10	110.534	S5	C7	H8	108.031
S5	C7	H9	106.903	S5	C7	C10	110.470
H6	S5	C7	96.636	C7	C10	H11	107.874
C7	C10	C16	110.529	H8	C7	H9	109.528
H8	C7	C10	110.731	H9	C7	C10	111.056
C10	C16	C12	115.049	C10	C16	H17	107.650
C10	C16	H18	109.114	H11	C10	C16	107.816
C12	C16	H17	108.671	C12	C16	H18	109.759
H13	C12	H14	107.292	H13	C12	H15	107.731
H13	C12	C16	110.706	H14	C12	H15	107.777
H14	C12	C16	112.232	H15	C12	C16	110.909
H17	C16	H18	106.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.658
2	H	0.221
3	H	0.188
4	H	0.196
5	S	-0.059
6	H	0.075
7	C	-0.676
8	H	0.234
9	H	0.253
10	C	0.066
11	H	0.186
12	C	-0.658
13	H	0.202
14	H	0.195
15	H	0.198
16	C	-0.320
17	H	0.183
18	H	0.174

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

	x	y	z	Total
	1.728	-0.509	0.954	2.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.456	1.936	-2.121
y	1.936	-44.127	-1.839
z	-2.121	-1.839	-47.204

Traceless
	x	y	z
x	-5.790	1.936	-2.121
y	1.936	5.203	-1.839
z	-2.121	-1.839	0.587

Polar
3z²-r²	1.174
x²-y²	-7.329
xy	1.936
xz	-2.121
yz	-1.839

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

	x	y	z
x	12.230	0.857	0.771
y	0.857	9.975	-0.454
z	0.771	-0.454	7.990

<r²> (average value of r²) Å²

<r²>	231.305
(<r²>)^1/2	15.209

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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