CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-595.975779
Energy at 298.15K	-595.988533
Nuclear repulsion energy	303.588440

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3021	20.72
2	A	3112	3019	22.97
3	A	3100	3007	46.18
4	A	3096	3004	54.62
5	A	3093	3000	11.91
6	A	3046	2955	28.34
7	A	3044	2952	16.64
8	A	3027	2936	22.19
9	A	3024	2934	34.58
10	A	3010	2920	26.65
11	A	3001	2911	2.47
12	A	2666	2586	9.94
13	A	1480	1436	5.57
14	A	1474	1430	0.52
15	A	1472	1428	11.73
16	A	1469	1425	1.90
17	A	1460	1416	2.07
18	A	1452	1408	3.87
19	A	1401	1359	2.60
20	A	1399	1357	5.79
21	A	1379	1338	3.23
22	A	1364	1323	0.91
23	A	1320	1280	2.86
24	A	1293	1255	8.66
25	A	1258	1220	9.96
26	A	1217	1180	7.74
27	A	1174	1139	0.73
28	A	1142	1108	2.98
29	A	1077	1044	0.75
30	A	1039	1007	0.79
31	A	1026	995	2.18
32	A	976	947	4.55
33	A	941	912	0.38
34	A	890	863	2.79
35	A	866	840	1.02
36	A	802	778	0.65
37	A	777	754	7.64
38	A	714	693	1.69
39	A	457	443	0.12
40	A	395	383	0.07
41	A	378	366	0.81
42	A	257	250	0.00
43	A	236	229	0.74
44	A	211	205	0.36
45	A	196	190	1.27
46	A	154	150	11.98
47	A	97	94	0.14
48	A	56	55	6.31

Unscaled Zero Point Vibrational Energy (zpe) 34815.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 33770.6 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 B3LYP/cc-pVDZ

A	B	C
0.14594	0.04949	0.03967

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.045	1.921	-0.008
H2	-0.992	2.119	-0.319
H3	0.129	2.192	1.060
H4	0.704	2.594	-0.578
S5	-2.227	-0.413	-0.183
H6	-2.738	-1.432	0.554
C7	-0.506	-0.510	0.504
H8	-0.536	-0.264	1.579
H9	-0.163	-1.547	0.393
C10	0.440	0.454	-0.229
H11	0.368	0.234	-1.312
C12	2.508	-1.124	-0.219
H13	3.572	-1.180	0.060
H14	2.002	-1.979	0.257
H15	2.443	-1.267	-1.312
C16	1.905	0.220	0.199
H17	2.514	1.033	-0.235
H18	1.982	0.341	1.296

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1006	1.1042	1.1020	3.2615	4.3933	2.5439	2.7618	3.4973	1.5349	2.1566	3.9217	4.6970	4.3715	4.1972	2.5285	2.6343	2.8196
H2	1.1006		1.7786	1.7808	2.8208	4.0527	2.7975	3.0807	3.8263	2.1982	2.5281	4.7725	5.6447	5.1084	4.9251	3.5023	3.6720	3.8235
H3	1.1042	1.7786		1.7813	3.7260	4.6489	2.8302	2.5971	3.8093	2.1857	3.0844	4.2760	4.9213	4.6419	4.7896	2.7889	2.9506	2.6296
H4	1.1020	1.7808	1.7813		4.2183	5.4172	3.5030	3.7897	4.3416	2.1844	2.4949	4.1479	4.7830	4.8269	4.2981	2.7713	2.4151	3.1975
S5	3.2615	2.8208	3.7260	4.2183		1.3578	1.8557	2.4465	2.4248	2.8048	2.9028	4.7877	5.8544	4.5311	4.8799	4.1973	4.9570	4.5246
H6	4.3933	4.0527	4.6489	5.4172	1.3578		2.4158	2.6949	2.5829	3.7779	3.9882	5.3114	6.3343	4.7808	5.5094	4.9408	5.8553	5.0963
C7	2.5439	2.7975	2.8302	3.5030	1.8557	2.4158		1.1027	1.0986	1.5370	2.1483	3.1595	4.1564	2.9173	3.5453	2.5371	3.4708	2.7459
H8	2.7618	3.0807	2.5971	3.7897	2.4465	2.6949	1.1027		1.7867	2.1771	3.0696	3.6385	4.4746	3.3364	4.2707	2.8455	3.7785	2.6053
H9	3.4973	3.8263	3.8093	4.3416	2.4248	2.5829	1.0986	1.7867		2.1812	2.5223	2.7723	3.7674	2.2117	3.1267	2.7270	3.7706	2.9967
C10	1.5349	2.1982	2.1857	2.1844	2.8048	3.7779	1.5370	2.1771	2.1812		1.1069	2.6011	3.5447	2.9323	2.8543	1.5439	2.1535	2.1723
H11	2.1566	2.5281	3.0844	2.4949	2.9028	3.9882	2.1483	3.0696	2.5223	1.1069		2.7595	3.7614	3.1671	2.5612	2.1551	2.5308	3.0690
C12	3.9217	4.7725	4.2760	4.1479	4.7877	5.3114	3.1595	3.6385	2.7723	2.6011	2.7595		1.1019	1.1021	1.1034	1.5315	2.1565	2.1721
H13	4.6970	5.6447	4.9213	4.7830	5.8544	6.3343	4.1564	4.4746	3.7674	3.5447	3.7614	1.1019		1.7724	1.7788	2.1819	2.4702	2.5235
H14	4.3715	5.1084	4.6419	4.8269	4.5311	4.7808	2.9173	3.3364	2.2117	2.9323	3.1671	1.1021	1.7724		1.7785	2.2025	3.0944	2.5419
H15	4.1972	4.9251	4.7896	4.2981	4.8799	5.5094	3.5453	4.2707	3.1267	2.8543	2.5612	1.1034	1.7788	1.7785		2.1875	2.5404	3.0982
C16	2.5285	3.5023	2.7889	2.7713	4.1973	4.9408	2.5371	2.8455	2.7270	1.5439	2.1551	1.5315	2.1819	2.2025	2.1875		1.1044	1.1065
H17	2.6343	3.6720	2.9506	2.4151	4.9570	5.8553	3.4708	3.7785	3.7706	2.1535	2.5308	2.1565	2.4702	3.0944	2.5404	1.1044		1.7624
H18	2.8196	3.8235	2.6296	3.1975	4.5246	5.0963	2.7459	2.6053	2.9967	2.1723	3.0690	2.1721	2.5235	2.5419	3.0982	1.1065	1.7624

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	111.813	C1	C10	H11	108.350
C1	C10	C16	110.420	H2	C1	H3	107.542
H2	C1	H4	107.896	H2	C1	C10	111.977
H3	C1	H4	107.683	H3	C1	C10	110.767
H4	C1	C10	110.800	S5	C7	H8	108.901
S5	C7	H9	107.540	S5	C7	C10	111.175
H6	S5	C7	96.250	C7	C10	H11	107.581
C7	C10	C16	110.873	H8	C7	H9	108.507
H8	C7	C10	110.035	H9	C7	C10	110.601
C10	C16	C12	115.506	C10	C16	H17	107.656
C10	C16	H18	108.977	H11	C10	C16	107.637
C12	C16	H17	108.710	C12	C16	H18	109.803
H13	C12	H14	107.065	H13	C12	H15	107.526
H13	C12	C16	110.842	H14	C12	H15	107.494
H14	C12	C16	112.479	H15	C12	C16	111.194
H17	C16	H18	105.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.032
2	H	0.027
3	H	0.014
4	H	0.014
5	S	-0.102
6	H	0.065
7	C	-0.065
8	H	0.039
9	H	0.044
10	C	-0.111
11	H	-0.003
12	C	-0.009
13	H	0.016
14	H	0.020
15	H	0.021
16	C	-0.006
17	H	0.002
18	H	0.001

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

	x	y	z	Total
	1.241	-0.538	0.821	1.582
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.270	2.051	-1.822
y	2.051	-46.750	-1.756
z	-1.822	-1.756	-47.765

Traceless
	x	y	z
x	-2.013	2.051	-1.822
y	2.051	1.768	-1.756
z	-1.822	-1.756	0.245

Polar
3z²-r²	0.490
x²-y²	-2.520
xy	2.051
xz	-1.822
yz	-1.756

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

	x	y	z
x	13.065	0.377	0.153
y	0.377	10.588	-0.396
z	0.153	-0.396	9.124

<r²> (average value of r²) Å²

<r²>	290.806
(<r²>)^1/2	17.053

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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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