CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-595.967430
Energy at 298.15K	-595.980301
HF Energy	-595.967430
Nuclear repulsion energy	306.123933

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3012	13.26
2	A	3142	3000	28.51
3	A	3133	2992	37.07
4	A	3129	2988	64.92
5	A	3125	2984	11.00
6	A	3085	2946	20.18
7	A	3081	2942	19.44
8	A	3056	2918	25.79
9	A	3053	2916	42.44
10	A	3047	2910	6.32
11	A	3040	2903	9.15
12	A	2784	2659	7.94
13	A	1521	1453	12.46
14	A	1512	1444	3.76
15	A	1510	1442	11.58
16	A	1504	1436	3.18
17	A	1499	1432	3.47
18	A	1490	1423	6.78
19	A	1431	1367	7.83
20	A	1429	1365	9.38
21	A	1404	1341	1.77
22	A	1391	1329	0.80
23	A	1342	1281	0.30
24	A	1319	1260	9.41
25	A	1285	1227	6.52
26	A	1240	1184	6.71
27	A	1195	1141	0.80
28	A	1159	1107	3.14
29	A	1098	1048	1.17
30	A	1054	1007	0.71
31	A	1043	996	2.57
32	A	996	951	5.12
33	A	955	912	0.67
34	A	911	870	3.85
35	A	886	847	1.09
36	A	815	778	0.62
37	A	797	761	7.83
38	A	733	700	1.01
39	A	467	446	0.10
40	A	406	388	0.09
41	A	391	373	1.15
42	A	263	251	0.19
43	A	250	239	0.13
44	A	206	197	1.99
45	A	185	177	0.13
46	A	166	159	18.80
47	A	95	90	0.63
48	A	53	50	5.74

Unscaled Zero Point Vibrational Energy (zpe) 35415.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 33821.6 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 wB97X-D/TZVP

A	B	C
0.14893	0.05049	0.04029

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	1.903	0.007
H2	-0.988	2.108	-0.335
H3	0.073	2.135	1.074
H4	0.700	2.587	-0.515
S5	-2.217	-0.401	-0.162
H6	-2.700	-1.496	0.452
C7	-0.494	-0.535	0.466
H8	-0.486	-0.339	1.541
H9	-0.162	-1.557	0.297
C10	0.438	0.452	-0.242
H11	0.375	0.254	-1.318
C12	2.499	-1.111	-0.200
H13	3.565	-1.141	0.034
H14	2.029	-1.942	0.328
H15	2.388	-1.291	-1.272
C16	1.897	0.237	0.187
H17	2.497	1.031	-0.266
H18	1.975	0.381	1.271

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0906	1.0938	1.0917	3.2206	4.3813	2.5349	2.7650	3.4772	1.5287	2.1437	3.9033	4.6669	4.3468	4.1729	2.5111	2.6330	2.7765
H2	1.0906		1.7646	1.7638	2.7982	4.0667	2.8048	3.1234	3.8091	2.1872	2.5021	4.7473	5.6051	5.0932	4.8817	3.4780	3.6480	3.7867
H3	1.0938	1.7646		1.7673	3.6336	4.6116	2.7959	2.5787	3.7797	2.1677	3.0584	4.2476	4.8991	4.5827	4.7543	2.7776	2.9811	2.5942
H4	1.0917	1.7638	1.7673		4.1900	5.4009	3.4833	3.7676	4.3096	2.1685	2.4888	4.1245	4.7339	4.7948	4.2973	2.7300	2.3904	3.1119
S5	3.2206	2.7982	3.6336	4.1900		1.3460	1.8391	2.4292	2.4025	2.7895	2.9124	4.7696	5.8322	4.5439	4.8202	4.1775	4.9272	4.4984
H6	4.3813	4.0667	4.6116	5.4009	1.3460		2.4071	2.7257	2.5442	3.7585	3.9566	5.2547	6.2892	4.7524	5.3769	4.9201	5.8234	5.1043
C7	2.5349	2.8048	2.7959	3.4833	1.8391	2.4071		1.0923	1.0880	1.5309	2.1359	3.1202	4.1263	2.8924	3.4501	2.5274	3.4540	2.7532
H8	2.7650	3.1234	2.5787	3.7676	2.4292	2.7257	1.0923		1.7706	2.1585	3.0445	3.5412	4.3957	3.2199	4.1332	2.8002	3.7466	2.5782
H9	3.4772	3.8091	3.7797	4.3096	2.4025	2.5442	1.0880	1.7706		2.1644	2.4853	2.7436	3.7587	2.2248	3.0061	2.7322	3.7522	3.0442
C10	1.5287	2.1872	2.1677	2.1685	2.7895	3.7585	1.5309	2.1585	2.1644		1.0960	2.5869	3.5199	2.9303	2.8112	1.5360	2.1387	2.1580
H11	2.1437	2.5021	3.0584	2.4888	2.9124	3.9566	2.1359	3.0445	2.4853	1.0960		2.7615	3.7351	3.2046	2.5386	2.1412	2.4928	3.0465
C12	3.9033	4.7473	4.2476	4.1245	4.7696	5.2547	3.1202	3.5412	2.7436	2.5869	2.7615		1.0913	1.0911	1.0927	1.5258	2.1425	2.1597
H13	4.6669	5.6051	4.8991	4.7339	5.8322	6.2892	4.1263	4.3957	3.7587	3.5199	3.7351	1.0913		1.7564	1.7643	2.1686	2.4387	2.5246
H14	4.3468	5.0932	4.5827	4.7948	4.5439	4.7524	2.8924	3.2199	2.2248	2.9303	3.2046	1.0911	1.7564		1.7643	2.1868	3.0671	2.5074
H15	4.1729	4.8817	4.7543	4.2973	4.8202	5.3769	3.4501	4.1332	3.0061	2.8112	2.5386	1.0927	1.7643	1.7643		2.1694	2.5330	3.0716
C16	2.5111	3.4780	2.7776	2.7300	4.1775	4.9201	2.5274	2.8002	2.7322	1.5360	2.1412	1.5258	2.1686	2.1868	2.1694		1.0937	1.0958
H17	2.6330	3.6480	2.9811	2.3904	4.9272	5.8234	3.4540	3.7466	3.7522	2.1387	2.4928	2.1425	2.4387	3.0671	2.5330	1.0937		1.7482
H18	2.7765	3.7867	2.5942	3.1119	4.4984	5.1043	2.7532	2.5782	3.0442	2.1580	3.0465	2.1597	2.5246	2.5074	3.0716	1.0958	1.7482

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	111.897	C1	C10	H11	108.397
C1	C10	C16	110.038	H2	C1	H3	107.762
H2	C1	H4	107.841	H2	C1	C10	112.153
H3	C1	H4	107.935	H3	C1	C10	110.404
H4	C1	C10	110.592	S5	C7	H8	109.268
S5	C7	H9	107.543	S5	C7	C10	111.410
H6	S5	C7	96.964	C7	C10	H11	107.650
C7	C10	C16	110.993	H8	C7	H9	108.611
H8	C7	C10	109.610	H9	C7	C10	110.332
C10	C16	C12	115.318	C10	C16	H17	107.644
C10	C16	H18	109.015	H11	C10	C16	107.710
C12	C16	H17	108.620	C12	C16	H18	109.851
H13	C12	H14	107.176	H13	C12	H15	107.772
H13	C12	C16	110.817	H14	C12	H15	107.780
H14	C12	C16	112.294	H15	C12	C16	110.805
H17	C16	H18	105.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	H	0.144
3	H	0.114
4	H	0.125
5	S	-0.125
6	H	0.086
7	C	-0.315
8	H	0.146
9	H	0.161
10	C	-0.105
11	H	0.139
12	C	-0.393
13	H	0.132
14	H	0.120
15	H	0.120
16	C	-0.213
17	H	0.127
18	H	0.114

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

	x	y	z	Total
	1.423	-0.672	0.808	1.769
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.687	2.389	-1.765
y	2.389	-46.403	-1.828
z	-1.765	-1.828	-48.040

Traceless
	x	y	z
x	-2.465	2.389	-1.765
y	2.389	2.461	-1.828
z	-1.765	-1.828	0.005

Polar
3z²-r²	0.010
x²-y²	-3.284
xy	2.389
xz	-1.765
yz	-1.828

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

	x	y	z
x	13.579	0.258	0.263
y	0.258	11.137	-0.249
z	0.263	-0.249	9.700

<r²> (average value of r²) Å²

<r²>	286.226
(<r²>)^1/2	16.918

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

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