CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-595.878714
Energy at 298.15K	-595.891594
Nuclear repulsion energy	310.946129

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3020	27.03
2	A	3135	3016	29.70
3	A	3133	3013	35.11
4	A	3119	3000	36.76
5	A	3116	2998	62.53
6	A	3107	2989	0.94
7	A	3078	2961	15.88
8	A	3049	2933	20.50
9	A	3044	2928	35.30
10	A	3039	2923	17.07
11	A	3027	2912	5.31
12	A	2512	2417	59.52
13	A	1564	1504	3.77
14	A	1549	1490	9.24
15	A	1546	1488	20.48
16	A	1538	1480	2.75
17	A	1536	1478	4.24
18	A	1531	1473	2.22
19	A	1471	1415	4.92
20	A	1463	1407	15.86
21	A	1450	1395	5.29
22	A	1406	1352	0.50
23	A	1376	1323	0.70
24	A	1357	1306	2.12
25	A	1273	1225	34.17
26	A	1222	1176	3.65
27	A	1205	1159	15.44
28	A	1163	1118	0.98
29	A	1104	1062	3.13
30	A	1061	1021	12.76
31	A	1017	978	4.66
32	A	991	953	0.35
33	A	965	929	1.10
34	A	928	893	3.90
35	A	864	831	3.71
36	A	782	753	5.79
37	A	655	630	7.72
38	A	483	464	0.87
39	A	410	395	0.74
40	A	369	355	0.40
41	A	363	349	0.34
42	A	332	319	2.60
43	A	249	240	1.44
44	A	235	226	1.69
45	A	228	220	0.08
46	A	198	191	1.90
47	A	162	156	23.53
48	A	65	62	2.32

Unscaled Zero Point Vibrational Energy (zpe) 35304.7 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 33963.1 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/6-31G

A	B	C
0.12043	0.06790	0.04633

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.157	-1.682	0.121
H2	-2.044	-2.107	-0.362
H3	-0.298	-2.306	-0.140
H4	-1.303	-1.747	1.207
C5	0.497	1.902	-0.035
H6	-0.338	2.531	0.296
H7	1.406	2.301	0.427
H8	0.597	2.001	-1.122
S9	1.830	-0.607	-0.101
H10	2.755	0.290	0.391
C11	0.264	0.442	0.361
H12	0.164	0.354	1.449
C13	-0.964	-0.215	-0.315
H14	-0.790	-0.194	-1.402
C15	-2.250	0.590	-0.017
H16	-2.421	0.669	1.064
H17	-2.217	1.601	-0.434
H18	-3.118	0.081	-0.454

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0961	1.0937	1.0980	3.9504	4.2954	4.7462	4.2640	3.1823	4.3896	2.5667	2.7663	1.5427	2.1603	2.5244	2.8309	3.4937	2.6980
H2	1.0961		1.7714	1.7730	4.7583	4.9862	5.6535	4.9425	4.1626	5.4175	3.5144	3.7702	2.1800	2.5130	2.7270	3.1446	3.7133	2.4393
H3	1.0937	1.7714		1.7713	4.2839	4.8569	4.9445	4.5069	2.7233	4.0426	2.8494	3.1324	2.2017	2.5088	3.4944	3.8483	4.3626	3.7074
H4	1.0980	1.7730	1.7713		4.2543	4.4794	4.9329	4.8040	3.5811	4.6135	2.8217	2.5733	2.1865	3.0792	2.8030	2.6661	3.8388	3.0646
C5	3.9504	4.7583	4.2839	4.2543		1.0960	1.0954	1.0956	2.8418	2.8077	1.5309	2.1711	2.5871	2.8135	3.0445	3.3530	2.7590	4.0687
H6	4.2954	4.9862	4.8569	4.4794	1.0960		1.7643	1.7786	3.8342	3.8211	2.1749	2.5150	2.8818	3.2420	2.7432	2.8979	2.2198	3.7804
H7	4.7462	5.6535	4.9445	4.9329	1.0954	1.7643		1.7732	2.9850	2.4218	2.1828	2.5261	3.5350	3.7933	4.0616	4.2092	3.7891	5.1155
H8	4.2640	4.9425	4.5069	4.8040	1.0956	1.7786	1.7732		3.0597	3.1425	2.1771	3.0841	2.8273	2.6109	3.3639	3.9571	2.9237	4.2340
S9	3.1823	4.1626	2.7233	3.5811	2.8418	3.8342	2.9850	3.0597		1.3791	1.9405	2.4698	2.8289	2.9534	4.2525	4.5884	4.6214	5.0071
H10	4.3896	5.4175	4.0426	4.6135	2.8077	3.8211	2.4218	3.1425	1.3791		2.4964	2.8002	3.8189	4.0016	5.0312	5.2338	5.2077	5.9369
C11	2.5667	3.5144	2.8494	2.8217	1.5309	2.1749	2.1828	2.1771	1.9405	2.4964		1.0962	1.5479	2.1499	2.5467	2.7846	2.8509	3.4968
H12	2.7663	3.7702	3.1324	2.5733	2.1711	2.5150	2.5261	3.0841	2.4698	2.8002	1.0962		2.1697	3.0556	2.8346	2.6323	3.2816	3.8029
C13	1.5427	2.1800	2.2017	2.1865	2.5871	2.8818	3.5350	2.8273	2.8289	3.8189	1.5479	2.1697		1.1005	1.5462	2.1928	2.2092	2.1784
H14	2.1603	2.5130	2.5088	3.0792	2.8135	3.2420	3.7933	2.6109	2.9534	4.0016	2.1499	3.0556	1.1005		2.1595	3.0802	2.4890	2.5285
C15	2.5244	2.7270	3.4944	2.8030	3.0445	2.7432	4.0616	3.3639	4.2525	5.0312	2.5467	2.8346	1.5462	2.1595		1.0981	1.0942	1.0959
H16	2.8309	3.1446	3.8483	2.6661	3.3530	2.8979	4.2092	3.9571	4.5884	5.2338	2.7846	2.6323	2.1928	3.0802	1.0981		1.7761	1.7707
H17	3.4937	3.7133	4.3626	3.8388	2.7590	2.2198	3.7891	2.9237	4.6214	5.2077	2.8509	3.2816	2.2092	2.4890	1.0942	1.7761		1.7670
H18	2.6980	2.4393	3.7074	3.0646	4.0687	3.7804	5.1155	4.2340	5.0071	5.9369	3.4968	3.8029	2.1784	2.5285	1.0959	1.7707	1.7670

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	112.303	C1	C13	H14	108.474
C1	C13	C15	109.623	H2	C1	H3	107.981
H2	C1	H4	107.818	H2	C1	C13	110.260
H3	C1	H4	107.839	H3	C1	C13	112.131
H4	C1	C13	110.660	C5	C11	S9	109.332
C5	C11	H12	110.372	C5	C11	C13	114.343
H6	C5	H7	107.234	H6	C5	H8	108.494
H6	C5	C11	110.686	H7	C5	H8	108.057
H7	C5	C11	111.347	H8	C5	C11	110.887
S9	C11	H12	105.441	S9	C11	C13	107.849
H10	S9	C11	96.057	C11	C13	H14	107.337
C11	C13	C15	110.789	H12	C11	C13	109.097
C13	C15	H16	110.902	C13	C15	H17	112.457
C13	C15	H18	109.897	H14	C13	C15	108.178
H16	C15	H17	108.218	H16	C15	H18	107.616
H17	C15	H18	107.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.408
2	H	0.130
3	H	0.163
4	H	0.131
5	C	-0.400
6	H	0.147
7	H	0.137
8	H	0.157
9	S	-0.010
10	H	0.033
11	C	-0.305
12	H	0.162
13	C	-0.077
14	H	0.140
15	C	-0.407
16	H	0.132
17	H	0.137
18	H	0.139

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

	x	y	z	Total
	-1.166	1.725	0.692	2.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.300	3.335	1.775
y	3.335	-48.171	0.569
z	1.775	0.569	-48.374

Traceless
	x	y	z
x	0.973	3.335	1.775
y	3.335	-0.334	0.569
z	1.775	0.569	-0.638

Polar
3z²-r²	-1.277
x²-y²	0.871
xy	3.335
xz	1.775
yz	0.569

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

	x	y	z
x	12.273	-0.323	0.062
y	-0.323	10.408	0.348
z	0.062	0.348	8.227

<r²> (average value of r²) Å²

<r²>	256.951
(<r²>)^1/2	16.030

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

using model chemistry: B3LYP/6-31G

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: B3LYP/6-31G

States and conformations

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