CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-595.466498
Energy at 298.15K	-595.479119
Nuclear repulsion energy	303.726260

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3013	39.55
2	A	3061	3011	12.59
3	A	3057	3006	24.29
4	A	3054	3004	58.76
5	A	3050	3000	11.49
6	A	3000	2950	22.89
7	A	2991	2941	23.00
8	A	2983	2934	25.62
9	A	2979	2930	25.58
10	A	2962	2913	24.29
11	A	2953	2904	3.49
12	A	2617	2574	26.02
13	A	1490	1465	8.23
14	A	1483	1459	7.13
15	A	1482	1457	4.57
16	A	1479	1455	4.27
17	A	1464	1440	1.87
18	A	1456	1432	5.95
19	A	1392	1369	5.75
20	A	1391	1368	6.42
21	A	1358	1336	3.18
22	A	1343	1321	2.06
23	A	1301	1280	1.87
24	A	1281	1260	12.58
25	A	1246	1226	8.92
26	A	1205	1185	8.57
27	A	1157	1138	0.37
28	A	1125	1107	3.63
29	A	1069	1052	1.26
30	A	1030	1013	0.58
31	A	1012	995	2.40
32	A	961	945	7.85
33	A	927	912	0.93
34	A	876	861	4.12
35	A	855	841	1.01
36	A	783	770	0.78
37	A	764	751	9.53
38	A	707	695	1.52
39	A	445	438	0.19
40	A	389	383	0.04
41	A	372	365	1.22
42	A	250	246	0.06
43	A	239	235	0.53
44	A	212	208	0.13
45	A	194	191	1.91
46	A	151	148	16.16
47	A	98	96	0.58
48	A	62	61	8.49

Unscaled Zero Point Vibrational Energy (zpe) 34408.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33840.6 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 PBEPBEultrafine/6-31G*

A	B	C
0.14796	0.04952	0.03965

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.908	0.007
H2	-1.025	2.099	-0.338
H3	0.045	2.147	1.086
H4	0.674	2.611	-0.520
S5	-2.227	-0.404	-0.158
H6	-2.682	-1.550	0.414
C7	-0.488	-0.549	0.464
H8	-0.475	-0.364	1.553
H9	-0.148	-1.580	0.281
C10	0.437	0.455	-0.246
H11	0.376	0.254	-1.335
C12	2.525	-1.101	-0.203
H13	3.595	-1.134	0.064
H14	2.038	-1.952	0.304
H15	2.447	-1.271	-1.292
C16	1.906	0.246	0.192
H17	2.507	1.060	-0.256
H18	1.978	0.386	1.289

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1031	1.1056	1.1039	3.2181	4.3986	2.5472	2.7901	3.5024	1.5372	2.1613	3.9304	4.7058	4.3730	4.2141	2.5314	2.6542	2.8015
H2	1.1031		1.7819	1.7832	2.7828	4.0782	2.8186	3.1542	3.8330	2.2026	2.5214	4.7815	5.6534	5.1196	4.9322	3.5076	3.6820	3.8205
H3	1.1056	1.7819		1.7852	3.6358	4.6432	2.8175	2.6067	3.8181	2.1887	3.0901	4.2846	4.9405	4.6246	4.8068	2.8060	3.0064	2.6219
H4	1.1039	1.7832	1.7852		4.1997	5.4270	3.5076	3.8039	4.3458	2.1869	2.5116	4.1604	4.7856	4.8338	4.3379	2.7601	2.4155	3.1496
S5	3.2181	2.7828	3.6358	4.1997		1.3597	1.8529	2.4499	2.4290	2.8008	2.9315	4.8037	5.8726	4.5617	4.8878	4.1985	4.9563	4.5168
H6	4.3986	4.0782	4.6432	5.4270	1.3597		2.4123	2.7525	2.5378	3.7664	3.9581	5.2632	6.3013	4.7392	5.4131	4.9321	5.8472	5.1216
C7	2.5472	2.8186	2.8175	3.5076	1.8529	2.4123		1.1052	1.1015	1.5384	2.1510	3.1353	4.1446	2.8947	3.4959	2.5370	3.4752	2.7633
H8	2.7901	3.1542	2.6067	3.8039	2.4499	2.7525	1.1052		1.7907	2.1771	3.0739	3.5539	4.4024	3.2254	4.1784	2.8099	3.7676	2.5788
H9	3.5024	3.8330	3.8181	4.3458	2.4290	2.5378	1.1015	1.7907		2.1819	2.5002	2.7587	3.7764	2.2182	3.0503	2.7499	3.7829	3.0666
C10	1.5372	2.2026	2.1887	2.1869	2.8008	3.7664	1.5384	2.1771	2.1819		1.1090	2.6041	3.5486	2.9425	2.8484	1.5464	2.1564	2.1754
H11	2.1613	2.5214	3.0901	2.5116	2.9315	3.9581	2.1510	3.0739	2.5002	1.1090		2.7819	3.7750	3.2123	2.5734	2.1612	2.5208	3.0768
C12	3.9304	4.7815	4.2846	4.1604	4.8037	5.2632	3.1353	3.5539	2.7587	2.6041	2.7819		1.1034	1.1037	1.1048	1.5341	2.1621	2.1764
H13	4.7058	5.6534	4.9405	4.7856	5.8726	6.3013	4.1446	4.4024	3.7764	3.5486	3.7750	1.1034		1.7752	1.7817	2.1852	2.4702	2.5353
H14	4.3730	5.1196	4.6246	4.8338	4.5617	4.7392	2.8947	3.2254	2.2182	2.9425	3.2123	1.1037	1.7752		1.7820	2.2051	3.0997	2.5384
H15	4.2141	4.9322	4.8068	4.3379	4.8878	5.4131	3.4959	4.1784	3.0503	2.8484	2.5734	1.1048	1.7817	1.7820		2.1899	2.5520	3.1027
C16	2.5314	3.5076	2.8060	2.7601	4.1985	4.9321	2.5370	2.8099	2.7499	1.5464	2.1612	1.5341	2.1852	2.2051	2.1899		1.1067	1.1084
H17	2.6542	3.6820	3.0064	2.4155	4.9563	5.8472	3.4752	3.7676	3.7829	2.1564	2.5208	2.1621	2.4702	3.0997	2.5520	1.1067		1.7664
H18	2.8015	3.8205	2.6219	3.1496	4.5168	5.1216	2.7633	2.5788	3.0666	2.1754	3.0768	2.1764	2.5353	2.5384	3.1027	1.1084	1.7664

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	111.829	C1	C10	H11	108.443
C1	C10	C16	110.357	H2	C1	H3	107.564
H2	C1	H4	107.799	H2	C1	C10	112.020
H3	C1	H4	107.794	H3	C1	C10	110.763
H4	C1	C10	110.727	S5	C7	H8	109.206
S5	C7	H9	107.889	S5	C7	C10	111.018
H6	S5	C7	96.123	C7	C10	H11	107.578
C7	C10	C16	110.659	H8	C7	H9	108.483
H8	C7	C10	109.796	H9	C7	C10	110.388
C10	C16	C12	115.417	C10	C16	H17	107.580
C10	C16	H18	108.938	H11	C10	C16	107.824
C12	C16	H17	108.833	C12	C16	H18	109.844
H13	C12	H14	107.092	H13	C12	H15	107.577
H13	C12	C16	110.831	H14	C12	H15	107.585
H14	C12	C16	112.405	H15	C12	C16	111.122
H17	C16	H18	105.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.492
2	H	0.183
3	H	0.156
4	H	0.157
5	S	-0.101
6	H	0.102
7	C	-0.440
8	H	0.181
9	H	0.188
10	C	-0.100
11	H	0.156
12	C	-0.492
13	H	0.161
14	H	0.158
15	H	0.161
16	C	-0.277
17	H	0.152
18	H	0.145

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

	x	y	z	Total
	1.498	-0.711	0.790	1.837
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.516	2.454	-1.579
y	2.454	-45.547	-1.654
z	-1.579	-1.654	-47.855

Traceless
	x	y	z
x	-2.815	2.454	-1.579
y	2.454	3.139	-1.654
z	-1.579	-1.654	-0.323

Polar
3z²-r²	-0.647
x²-y²	-3.970
xy	2.454
xz	-1.579
yz	-1.654

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

	x	y	z
x	12.736	0.346	0.163
y	0.346	10.292	-0.229
z	0.163	-0.229	8.790

<r²> (average value of r²) Å²

<r²>	290.193
(<r²>)^1/2	17.035

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

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