CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-595.872579
Energy at 298.15K	-595.885538
Nuclear repulsion energy	316.289958

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3014	24.02
2	A	3146	3009	29.86
3	A	3143	3007	21.05
4	A	3136	3000	33.00
5	A	3130	2995	52.83
6	A	3126	2990	1.74
7	A	3064	2931	29.16
8	A	3058	2925	20.06
9	A	3053	2920	29.80
10	A	3050	2917	20.29
11	A	3038	2906	3.45
12	A	2720	2602	12.98
13	A	1528	1461	1.09
14	A	1505	1440	23.33
15	A	1501	1436	11.58
16	A	1489	1424	2.44
17	A	1486	1421	4.32
18	A	1481	1417	2.32
19	A	1418	1357	9.17
20	A	1412	1351	10.36
21	A	1398	1338	5.88
22	A	1377	1317	1.09
23	A	1342	1284	0.55
24	A	1313	1256	3.77
25	A	1248	1194	28.09
26	A	1201	1149	2.83
27	A	1175	1124	6.75
28	A	1159	1109	0.77
29	A	1094	1046	1.51
30	A	1049	1003	9.87
31	A	983	940	2.59
32	A	967	925	0.78
33	A	935	894	2.17
34	A	925	885	1.02
35	A	899	860	4.38
36	A	800	765	3.39
37	A	697	667	2.38
38	A	473	453	0.46
39	A	408	390	0.32
40	A	391	374	0.88
41	A	370	354	0.23
42	A	329	314	1.12
43	A	254	243	3.02
44	A	242	232	9.95
45	A	223	213	0.13
46	A	210	201	7.98
47	A	189	181	0.82
48	A	64	61	1.00

Unscaled Zero Point Vibrational Energy (zpe) 35173.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 33647.3 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 B1B95/6-31+G**

A	B	C
0.12329	0.07121	0.04826

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.173	-1.646	0.123
H2	-2.073	-2.049	-0.350
H3	-0.339	-2.300	-0.139
H4	-1.312	-1.704	1.208
C5	0.543	1.865	-0.029
H6	-0.274	2.502	0.319
H7	1.463	2.244	0.422
H8	0.632	1.970	-1.114
S9	1.759	-0.620	-0.103
H10	2.686	0.216	0.394
C11	0.301	0.412	0.353
H12	0.175	0.335	1.440
C13	-0.943	-0.200	-0.314
H14	-0.768	-0.187	-1.398
C15	-2.191	0.633	-0.019
H16	-2.345	0.738	1.061
H17	-2.140	1.633	-0.453
H18	-3.077	0.142	-0.430

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0933	1.0920	1.0954	3.9112	4.2495	4.7094	4.2268	3.1150	4.2931	2.5419	2.7341	1.5283	2.1464	2.5002	2.8173	3.4674	2.6699
H2	1.0933		1.7646	1.7677	4.7188	4.9396	5.6157	4.9044	4.0974	5.3222	3.4907	3.7334	2.1674	2.5036	2.7050	3.1357	3.6845	2.4116
H3	1.0920	1.7646		1.7658	4.2590	4.8249	4.9212	4.4864	2.6884	3.9703	2.8298	3.1145	2.1923	2.4968	3.4711	3.8335	4.3377	3.6804
H4	1.0954	1.7677	1.7658		4.2082	4.4228	4.8898	4.7611	3.5109	4.5088	2.7943	2.5339	2.1712	3.0641	2.7818	2.6553	3.8186	3.0343
C5	3.9112	4.7188	4.2590	4.2082		1.0932	1.0929	1.0936	2.7674	2.7362	1.5219	2.1527	2.5600	2.7940	2.9991	3.2863	2.7267	4.0291
H6	4.2495	4.9396	4.8249	4.4228	1.0932		1.7595	1.7767	3.7497	3.7405	2.1683	2.4814	2.8549	3.2291	2.6990	2.8201	2.1987	3.7401
H7	4.7094	5.6157	4.9212	4.8898	1.0929	1.7595		1.7683	2.9270	2.3681	2.1714	2.5184	3.5082	3.7694	4.0184	4.1450	3.7586	5.0755
H8	4.2268	4.9044	4.4864	4.7611	1.0936	1.7767	1.7683		3.0002	3.0932	2.1657	3.0666	2.7980	2.5875	3.3100	3.8871	2.8696	4.1907
S9	3.1150	4.0974	2.6884	3.5109	2.7674	3.7497	2.9270	3.0002		1.3430	1.8439	2.4084	2.7426	2.8729	4.1451	4.4769	4.5173	4.9066
H10	4.2931	5.3222	3.9703	4.5088	2.7362	3.7405	2.3681	3.0932	1.3430		2.3932	2.7220	3.7201	3.9120	4.9117	5.1012	5.1004	5.8214
C11	2.5419	3.4907	2.8298	2.7943	1.5219	2.1683	2.1714	2.1657	1.8439	2.3932		1.0964	1.5381	2.1377	2.5290	2.7580	2.8461	3.4777
H12	2.7341	3.7334	3.1145	2.5339	2.1527	2.4814	2.5184	3.0666	2.4084	2.7220	1.0964		2.1472	3.0359	2.7955	2.5800	3.2603	3.7563
C13	1.5283	2.1674	2.1923	2.1712	2.5600	2.8549	3.5082	2.7980	2.7426	3.7201	1.5381	2.1472		1.0984	1.5294	2.1762	2.1941	2.1643
H14	2.1464	2.5036	2.4968	3.0641	2.7940	3.2291	3.7694	2.5875	2.8729	3.9120	2.1377	3.0359	1.0984		2.1448	3.0643	2.4679	2.5246
C15	2.5002	2.7050	3.4711	2.7818	2.9991	2.6990	4.0184	3.3100	4.1451	4.9117	2.5290	2.7955	1.5294	2.1448		1.0957	1.0917	1.0932
H16	2.8173	3.1357	3.8335	2.6553	3.2863	2.8201	4.1450	3.8871	4.4769	5.1012	2.7580	2.5800	2.1762	3.0643	1.0957		1.7708	1.7652
H17	3.4674	3.6845	4.3377	3.8186	2.7267	2.1987	3.7586	2.8696	4.5173	5.1004	2.8461	3.2603	2.1941	2.4679	1.0917	1.7708		1.7610
H18	2.6699	2.4116	3.6804	3.0343	4.0291	3.7401	5.0755	4.1907	4.9066	5.8214	3.4777	3.7563	2.1643	2.5246	1.0932	1.7652	1.7610

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	111.982	C1	C13	H14	108.490
C1	C13	C15	109.707	H2	C1	H3	107.702
H2	C1	H4	107.739	H2	C1	C13	110.430
H3	C1	H4	107.661	H3	C1	C13	112.516
H4	C1	C13	110.612	C5	C11	S9	110.245
C5	C11	H12	109.537	C5	C11	C13	113.563
H6	C5	H7	107.192	H6	C5	H8	108.666
H6	C5	C11	110.957	H7	C5	H8	107.942
H7	C5	C11	111.225	H8	C5	C11	110.723
S9	C11	H12	107.234	S9	C11	C13	108.035
H10	S9	C11	96.067	C11	C13	H14	107.165
C11	C13	C15	111.069	H12	C11	C13	108.008
C13	C15	H16	110.913	C13	C15	H17	112.600
C13	C15	H18	110.121	H14	C13	C15	108.295
H16	C15	H17	108.102	H16	C15	H18	107.495
H17	C15	H18	107.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.562
2	H	0.155
3	H	0.168
4	H	0.161
5	C	-0.665
6	H	0.161
7	H	0.157
8	H	0.182
9	S	-0.069
10	H	0.064
11	C	-0.104
12	H	0.195
13	C	0.127
14	H	0.170
15	C	-0.620
16	H	0.163
17	H	0.157
18	H	0.160

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

	x	y	z	Total
	-0.947	1.399	0.578	1.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.209	2.778	1.713
y	2.778	-48.514	0.799
z	1.713	0.799	-48.611

Traceless
	x	y	z
x	1.354	2.778	1.713
y	2.778	-0.604	0.799
z	1.713	0.799	-0.750

Polar
3z²-r²	-1.499
x²-y²	1.306
xy	2.778
xz	1.713
yz	0.799

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

	x	y	z
x	13.386	-0.291	-0.065
y	-0.291	12.036	-0.019
z	-0.065	-0.019	10.065

<r²> (average value of r²) Å²

<r²>	248.773
(<r²>)^1/2	15.773

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: B1B95/6-31+G**

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 (2-Butanethiol, 3-methyl-)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)