CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-593.945117
Energy at 298.15K	-593.958329
Nuclear repulsion energy	306.071950

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	2972	19.17
2	A	3233	2943	40.95
3	A	3221	2932	102.99
4	A	3211	2923	78.09
5	A	3209	2921	15.53
6	A	3195	2908	19.70
7	A	3174	2889	14.39
8	A	3157	2873	28.49
9	A	3155	2872	55.04
10	A	3147	2864	7.22
11	A	3138	2856	8.68
12	A	2852	2596	6.52
13	A	1626	1480	7.09
14	A	1621	1475	7.49
15	A	1619	1474	3.84
16	A	1616	1471	1.37
17	A	1610	1465	4.04
18	A	1602	1458	4.53
19	A	1544	1405	4.05
20	A	1542	1403	5.31
21	A	1515	1379	2.68
22	A	1502	1367	1.30
23	A	1447	1317	1.44
24	A	1422	1294	15.32
25	A	1386	1262	6.03
26	A	1334	1214	6.92
27	A	1274	1159	1.45
28	A	1236	1125	2.96
29	A	1174	1069	1.13
30	A	1111	1011	1.46
31	A	1100	1001	1.17
32	A	1059	964	2.99
33	A	1006	916	0.81
34	A	969	882	2.77
35	A	934	850	0.76
36	A	859	782	0.45
37	A	836	761	7.28
38	A	765	696	1.69
39	A	487	443	0.10
40	A	424	386	0.24
41	A	407	370	0.86
42	A	276	251	0.08
43	A	257	234	0.49
44	A	226	206	0.15
45	A	215	195	1.50
46	A	171	155	14.15
47	A	97	89	0.62
48	A	51	47	7.21

Unscaled Zero Point Vibrational Energy (zpe) 37139.4 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 33800.6 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 HF/cc-pVTZ

A	B	C
0.14748	0.05018	0.04015

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.054	1.916	-0.010
H2	-0.956	2.126	-0.335
H3	0.125	2.178	1.041
H4	0.722	2.569	-0.560
S5	-2.212	-0.410	-0.178
H6	-2.725	-1.435	0.495
C7	-0.514	-0.501	0.502
H8	-0.545	-0.256	1.555
H9	-0.181	-1.521	0.397
C10	0.436	0.451	-0.231
H11	0.366	0.238	-1.294
C12	2.492	-1.125	-0.218
H13	3.542	-1.168	0.045
H14	2.006	-1.966	0.264
H15	2.415	-1.269	-1.290
C16	1.891	0.214	0.201
H17	2.497	1.008	-0.225
H18	1.967	0.326	1.280

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0819	1.0858	1.0836	3.2517	4.3828	2.5352	2.7435	3.4687	1.5296	2.1357	3.9029	4.6556	4.3534	4.1656	2.5128	2.6147	2.8015
H2	1.0819		1.7505	1.7494	2.8348	4.0623	2.7925	3.0688	3.7996	2.1806	2.4966	4.7406	5.5880	5.0871	4.8785	3.4713	3.6310	3.7935
H3	1.0858	1.7505		1.7529	3.6939	4.6342	2.8068	2.5766	3.7671	2.1674	3.0457	4.2546	4.8852	4.6171	4.7500	2.7719	2.9327	2.6229
H4	1.0836	1.7494	1.7529		4.1984	5.3875	3.4757	3.7496	4.2963	2.1622	2.4698	4.1109	4.7206	4.7847	4.2577	2.7372	2.3878	3.1570
S5	3.2517	2.8348	3.6939	4.1984		1.3289	1.8303	2.4092	2.3843	2.7849	2.8825	4.7573	5.8075	4.5172	4.8351	4.1675	4.9174	4.4862
H6	4.3828	4.0623	4.6342	5.3875	1.3289		2.3999	2.6957	2.5470	3.7521	3.9436	5.2741	6.2890	4.7668	5.4437	4.9111	5.8097	5.0727
C7	2.5352	2.7925	2.8068	3.4757	1.8303	2.3999		1.0820	1.0777	1.5320	2.1321	3.1534	4.1362	2.9252	3.5188	2.5279	3.4456	2.7289
H8	2.7435	3.0688	2.5766	3.7496	2.4092	2.6957	1.0820		1.7529	2.1570	3.0318	3.6223	4.4515	3.3319	4.2290	2.8268	3.7443	2.5931
H9	3.4687	3.7996	3.7671	4.2963	2.3843	2.5470	1.0777	1.7529		2.1597	2.5005	2.7711	3.7568	2.2367	3.1069	2.7103	3.7354	2.9675
C10	1.5296	2.1806	2.1674	2.1622	2.7849	3.7521	1.5320	2.1570	2.1597		1.0868	2.5904	3.5132	2.9242	2.8277	1.5362	2.1344	2.1542
H11	2.1357	2.4966	3.0457	2.4698	2.8825	3.9436	2.1321	3.0318	2.5005	1.0868		2.7451	3.7226	3.1581	2.5432	2.1363	2.5052	3.0327
C12	3.9029	4.7406	4.2546	4.1109	4.7573	5.2741	3.1534	3.6223	2.7711	2.5904	2.7451		1.0838	1.0830	1.0849	1.5268	2.1332	2.1511
H13	4.6556	5.5880	4.8852	4.7206	5.8075	6.2890	4.1362	4.4515	3.7568	3.5132	3.7226	1.0838		1.7443	1.7507	2.1585	2.4285	2.4977
H14	4.3534	5.0871	4.6171	4.7847	4.5172	4.7668	2.9252	3.3319	2.2367	2.9242	3.1581	1.0830	1.7443		1.7516	2.1840	3.0528	2.5076
H15	4.1656	4.8785	4.7500	4.2577	4.8351	5.4437	3.5188	4.2290	3.1069	2.8277	2.5432	1.0849	1.7507	1.7516		2.1676	2.5145	3.0582
C16	2.5128	3.4713	2.7719	2.7372	4.1675	4.9111	2.5279	2.8268	2.7103	1.5362	2.1363	1.5268	2.1585	2.1840	2.1676		1.0852	1.0874
H17	2.6147	3.6310	2.9327	2.3878	4.9174	5.8097	3.4456	3.7443	3.7354	2.1344	2.5052	2.1332	2.4285	3.0528	2.5145	1.0852		1.7353
H18	2.8015	3.7935	2.6229	3.1570	4.4862	5.0727	2.7289	2.5931	2.9675	2.1542	3.0327	2.1511	2.4977	2.5076	3.0582	1.0874	1.7353

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	111.795	C1	C10	H11	108.233
C1	C10	C16	110.091	H2	C1	H3	107.716
H2	C1	H4	107.774	H2	C1	C10	112.090
H3	C1	H4	107.803	H3	C1	C10	110.786
H4	C1	C10	110.505	S5	C7	H8	108.904
S5	C7	H9	107.301	S5	C7	C10	111.536
H6	S5	C7	97.598	C7	C10	H11	107.791
C7	C10	C16	110.951	H8	C7	H9	108.505
H8	C7	C10	110.018	H9	C7	C10	110.484
C10	C16	C12	115.495	C10	C16	H17	107.777
C10	C16	H18	109.194	H11	C10	C16	107.831
C12	C16	H17	108.323	C12	C16	H18	109.598
H13	C12	H14	107.225	H13	C12	H15	107.658
H13	C12	C16	110.394	H14	C12	H15	107.797
H14	C12	C16	112.503	H15	C12	C16	111.057
H17	C16	H18	106.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.306	-0.325	-0.613
2	H	0.118	0.111	0.202
3	H	0.090	0.047	0.131
4	H	0.102	0.042	0.117
5	S	-0.206	-0.377	-0.357
6	H	0.090	0.205	0.216
7	C	-0.151	-0.291	-0.512
8	H	0.112	0.109	0.187
9	H	0.122	0.116	0.187
10	C	-0.097	0.518	0.526
11	H	0.120	-0.056	0.002
12	C	-0.305	-0.134	-0.208
13	H	0.109	0.049	0.071
14	H	0.090	0.020	0.042
15	H	0.096	0.016	0.038
16	C	-0.182	-0.068	-0.088
17	H	0.103	0.013	0.029
18	H	0.095	0.003	0.030

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

	x	y	z	Total
	1.461	-0.551	0.881	1.793
CHELPG
AIM
ESP	1.478	-0.570	0.904	1.824

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.444	2.217	-1.888
y	2.217	-47.130	-1.821
z	-1.888	-1.821	-48.138

Traceless
	x	y	z
x	-2.810	2.217	-1.888
y	2.217	2.161	-1.821
z	-1.888	-1.821	0.649

Polar
3z²-r²	1.298
x²-y²	-3.314
xy	2.217
xz	-1.888
yz	-1.821

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

	x	y	z
x	13.194	0.258	0.224
y	0.258	10.856	-0.205
z	0.224	-0.205	9.484

<r²> (average value of r²) Å²

<r²>	287.830
(<r²>)^1/2	16.966

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

using model chemistry: HF/cc-pVTZ

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: HF/cc-pVTZ

States and conformations

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