CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-596.066765
Energy at 298.15K	-596.079544
HF Energy	-596.066765
Nuclear repulsion energy	305.227831

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	2997	14.47
2	A	3101	2985	29.07
3	A	3092	2977	48.58
4	A	3088	2972	53.22
5	A	3084	2969	12.61
6	A	3046	2932	28.21
7	A	3041	2927	12.27
8	A	3029	2916	30.71
9	A	3026	2913	29.01
10	A	3011	2899	18.86
11	A	3001	2889	1.89
12	A	2684	2583	4.98
13	A	1510	1454	8.62
14	A	1503	1447	10.24
15	A	1502	1446	4.52
16	A	1500	1444	1.04
17	A	1490	1434	2.21
18	A	1482	1427	5.49
19	A	1420	1367	8.42
20	A	1419	1366	2.88
21	A	1390	1338	3.31
22	A	1374	1322	0.79
23	A	1336	1286	1.25
24	A	1310	1261	9.02
25	A	1275	1228	6.86
26	A	1232	1186	6.26
27	A	1180	1135	0.78
28	A	1145	1102	2.81
29	A	1083	1043	1.28
30	A	1036	997	0.80
31	A	1029	991	2.19
32	A	985	948	4.73
33	A	941	906	0.36
34	A	895	861	2.34
35	A	871	839	0.88
36	A	803	773	1.08
37	A	776	747	6.69
38	A	716	690	1.14
39	A	457	440	0.14
40	A	397	382	0.06
41	A	379	364	0.82
42	A	252	243	0.00
43	A	236	227	0.52
44	A	207	199	0.14
45	A	197	190	1.16
46	A	158	152	11.61
47	A	97	94	0.11
48	A	65	63	5.53

Unscaled Zero Point Vibrational Energy (zpe) 34981.5 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 33673.2 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/Def2TZVPP

A	B	C
0.14786	0.04992	0.03998

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.034	1.910	-0.003
H2	-0.978	2.117	-0.351
H3	0.075	2.159	1.060
H4	0.711	2.584	-0.530
S5	-2.227	-0.403	-0.166
H6	-2.712	-1.505	0.427
C7	-0.510	-0.528	0.480
H8	-0.515	-0.321	1.552
H9	-0.182	-1.553	0.331
C10	0.437	0.449	-0.232
H11	0.376	0.243	-1.307
C12	2.523	-1.109	-0.211
H13	3.583	-1.138	0.043
H14	2.051	-1.957	0.286
H15	2.439	-1.267	-1.289
C16	1.901	0.228	0.198
H17	2.499	1.034	-0.236
H18	1.976	0.355	1.284

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0896	1.0929	1.0911	3.2383	4.4024	2.5438	2.7741	3.4858	1.5329	2.1435	3.9178	4.6783	4.3705	4.1863	2.5211	2.6269	2.8011
H2	1.0896		1.7611	1.7611	2.8191	4.0905	2.8123	3.1275	3.8176	2.1913	2.5022	4.7626	5.6173	5.1166	4.8994	3.4872	3.6439	3.8084
H3	1.0929	1.7611		1.7641	3.6563	4.6467	2.8102	2.5962	3.7920	2.1740	3.0600	4.2760	4.9201	4.6305	4.7788	2.7938	2.9703	2.6302
H4	1.0911	1.7611	1.7641		4.2056	5.4174	3.4921	3.7784	4.3194	2.1732	2.4894	4.1256	4.7360	4.8040	4.2883	2.7382	2.3850	3.1398
S5	3.2383	2.8191	3.6563	4.2056		1.3418	1.8399	2.4271	2.3989	2.7983	2.9147	4.8026	5.8607	4.5746	4.8762	4.1924	4.9407	4.5104
H6	4.4024	4.0905	4.6467	5.4174	1.3418		2.4099	2.7374	2.5322	3.7641	3.9489	5.2884	6.3175	4.7868	5.4339	4.9331	5.8344	5.1154
C7	2.5438	2.8123	2.8102	3.4921	1.8399	2.4099		1.0915	1.0868	1.5358	2.1384	3.1640	4.1609	2.9389	3.5167	2.5422	3.4649	2.7571
H8	2.7741	3.1275	2.5962	3.7784	2.4271	2.7374	1.0915		1.7667	2.1643	3.0472	3.6001	4.4432	3.2965	4.2060	2.8238	3.7578	2.5952
H9	3.4858	3.8176	3.7920	4.3194	2.3989	2.5322	1.0868	1.7667		2.1702	2.4942	2.7944	3.7991	2.2700	3.0942	2.7443	3.7689	3.0339
C10	1.5329	2.1913	2.1740	2.1732	2.7983	3.7641	1.5358	2.1643	2.1702		1.0957	2.6029	3.5339	2.9425	2.8396	1.5417	2.1433	2.1619
H11	2.1435	2.5022	3.0600	2.4894	2.9147	3.9489	2.1384	3.0472	2.4942	1.0957		2.7632	3.7436	3.1907	2.5561	2.1428	2.5060	3.0466
C12	3.9178	4.7626	4.2760	4.1256	4.8026	5.2884	3.1640	3.6001	2.7944	2.6029	2.7632		1.0909	1.0901	1.0922	1.5300	2.1427	2.1622
H13	4.6783	5.6173	4.9201	4.7360	5.8607	6.3175	4.1609	4.4432	3.7991	3.5339	3.7436	1.0909		1.7538	1.7610	2.1721	2.4429	2.5197
H14	4.3705	5.1166	4.6305	4.8040	4.5746	4.7868	2.9389	3.2965	2.2700	2.9425	3.1907	1.0901	1.7538		1.7621	2.1914	3.0683	2.5184
H15	4.1863	4.8994	4.7788	4.2883	4.8762	5.4339	3.5167	4.2060	3.0942	2.8396	2.5561	1.0922	1.7610	1.7621		2.1758	2.5306	3.0756
C16	2.5211	3.4872	2.7938	2.7382	4.1924	4.9331	2.5422	2.8238	2.7443	1.5417	2.1428	1.5300	2.1721	2.1914	2.1758		1.0935	1.0952
H17	2.6269	3.6439	2.9703	2.3850	4.9407	5.8344	3.4649	3.7578	3.7689	2.1433	2.5060	2.1427	2.4429	3.0683	2.5306	1.0935		1.7449
H18	2.8011	3.8084	2.6302	3.1398	4.5104	5.1154	2.7571	2.5952	3.0339	2.1619	3.0466	2.1622	2.5197	2.5184	3.0756	1.0952	1.7449

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	111.985	C1	C10	H11	108.109
C1	C10	C16	110.168	H2	C1	H3	107.587
H2	C1	H4	107.714	H2	C1	C10	112.249
H3	C1	H4	107.748	H3	C1	C10	110.657
H4	C1	C10	110.705	S5	C7	H8	109.100
S5	C7	H9	107.293	S5	C7	C10	111.672
H6	S5	C7	97.238	C7	C10	H11	107.521
C7	C10	C16	111.392	H8	C7	H9	108.395
H8	C7	C10	109.771	H9	C7	C10	110.519
C10	C16	C12	115.853	C10	C16	H17	107.628
C10	C16	H18	108.964	H11	C10	C16	107.469
C12	C16	H17	108.371	C12	C16	H18	109.794
H13	C12	H14	107.056	H13	C12	H15	107.537
H13	C12	C16	110.831	H14	C12	H15	107.701
H14	C12	C16	112.437	H15	C12	C16	111.051
H17	C16	H18	105.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.267
2	H	0.091
3	H	0.070
4	H	0.078
5	S	-0.203
6	H	0.093
7	C	-0.152
8	H	0.093
9	H	0.105
10	C	0.072
11	H	0.039
12	C	-0.263
13	H	0.085
14	H	0.071
15	H	0.077
16	C	-0.106
17	H	0.065
18	H	0.053

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

	x	y	z	Total
	1.389	-0.522	0.733	1.655
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.335	2.057	-1.503
y	2.057	-47.053	-1.673
z	-1.503	-1.673	-48.362

Traceless
	x	y	z
x	-2.627	2.057	-1.503
y	2.057	2.296	-1.673
z	-1.503	-1.673	0.332

Polar
3z²-r²	0.664
x²-y²	-3.282
xy	2.057
xz	-1.503
yz	-1.673

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

	x	y	z
x	14.321	0.237	0.227
y	0.237	11.790	-0.179
z	0.227	-0.179	10.154

<r²> (average value of r²) Å²

<r²>	288.853
(<r²>)^1/2	16.996

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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

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