CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-593.729282
Energy at 298.15K	-593.742181
Nuclear repulsion energy	315.205137

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3023	23.50
2	A	3081	3019	23.78
3	A	3079	3017	13.98
4	A	3071	3008	18.91
5	A	3067	3005	34.95
6	A	3063	3001	3.16
7	A	2996	2935	20.80
8	A	2981	2921	14.37
9	A	2977	2917	19.11
10	A	2975	2915	17.38
11	A	2955	2895	3.38
12	A	2449	2399	48.97
13	A	1494	1464	7.30
14	A	1482	1452	10.77
15	A	1474	1444	38.76
16	A	1468	1438	4.29
17	A	1463	1433	8.13
18	A	1458	1429	3.01
19	A	1402	1374	15.70
20	A	1394	1365	37.45
21	A	1382	1354	14.69
22	A	1355	1327	1.33
23	A	1322	1295	0.40
24	A	1299	1272	1.09
25	A	1228	1203	21.19
26	A	1204	1179	5.64
27	A	1175	1151	8.01
28	A	1159	1135	3.98
29	A	1110	1088	1.63
30	A	1037	1016	19.31
31	A	983	963	8.92
32	A	968	949	1.67
33	A	943	924	4.52
34	A	929	911	2.71
35	A	853	835	3.75
36	A	784	768	9.02
37	A	670	657	4.03
38	A	483	473	0.82
39	A	403	395	0.99
40	A	372	364	0.94
41	A	363	356	0.11
42	A	331	325	1.86
43	A	252	247	1.69
44	A	243	238	0.90
45	A	234	230	0.02
46	A	201	197	3.52
47	A	176	173	25.49
48	A	80	78	1.83

Unscaled Zero Point Vibrational Energy (zpe) 34476.2 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 33776.3 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 LSDA/6-31G

A	B	C
0.12339	0.07088	0.04812

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

Geometric Data calculated at LSDA/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.098	-1.663	0.090
H2	-1.979	-2.117	-0.398
H3	-0.210	-2.262	-0.176
H4	-1.241	-1.740	1.186
C5	0.482	1.877	-0.055
H6	-0.380	2.507	0.230
H7	1.377	2.307	0.429
H8	0.618	1.944	-1.150
S9	1.785	-0.598	-0.076
H10	2.708	0.385	0.265
C11	0.255	0.444	0.359
H12	0.125	0.365	1.458
C13	-0.946	-0.207	-0.319
H14	-0.764	-0.158	-1.415
C15	-2.218	0.563	0.007
H16	-2.375	0.603	1.103
H17	-2.198	1.598	-0.375
H18	-3.095	0.057	-0.435

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1043	1.1045	1.1074	3.8792	4.2336	4.6907	4.1823	3.0785	4.3259	2.5184	2.7350	1.5200	2.1544	2.4929	2.7913	3.4724	2.6872
H2	1.1043		1.7889	1.7873	4.7034	4.9325	5.6139	4.8781	4.0715	5.3540	3.4813	3.7456	2.1728	2.5191	2.7205	3.1320	3.7209	2.4441
H3	1.1045	1.7889		1.7860	4.1979	4.7893	4.8743	4.3958	2.5996	3.9641	2.7973	3.1119	2.1876	2.5040	3.4710	3.8125	4.3465	3.7111
H4	1.1074	1.7873	1.7860		4.1941	4.4379	4.8793	4.7415	3.4720	4.5780	2.7732	2.5245	2.1683	3.0811	2.7655	2.6050	3.8074	3.0489
C5	3.8792	4.7034	4.1979	4.1941		1.1054	1.1046	1.1054	2.7970	2.6987	1.5085	2.1676	2.5397	2.7463	3.0041	3.3355	2.7142	4.0315
H6	4.2336	4.9325	4.7893	4.4379	1.1054		1.7799	1.7931	3.7979	3.7473	2.1623	2.5198	2.8260	3.1548	2.6851	2.8925	2.1213	3.7169
H7	4.6907	5.6139	4.8743	4.8793	1.1046	1.7799		1.7890	2.9767	2.3436	2.1761	2.5290	3.5034	3.7496	4.0187	4.1757	3.7331	5.0804
H8	4.1823	4.8781	4.3958	4.7415	1.1054	1.7931	1.7890		2.9962	2.9669	2.1584	3.0875	2.7859	2.5294	3.3602	3.9785	2.9411	4.2257
S9	3.0785	4.0715	2.5996	3.4720	2.7970	3.7979	2.9767	2.9962		1.3909	1.9023	2.4573	2.7695	2.9130	4.1695	4.4881	4.5585	4.9373
H10	4.3259	5.3540	3.9641	4.5780	2.6987	3.7473	2.3436	2.9669	1.3909		2.4560	2.8453	3.7472	3.8955	4.9366	5.1564	5.0947	5.8546
C11	2.5184	3.4813	2.7973	2.7732	1.5085	2.1623	2.1761	2.1584	1.9023	2.4560		1.1086	1.5246	2.1325	2.5009	2.7375	2.8086	3.4644
H12	2.7350	3.7456	3.1119	2.5245	2.1676	2.5198	2.5290	3.0875	2.4573	2.8453	1.1086		2.1514	3.0519	2.7629	2.5361	3.2057	3.7477
C13	1.5200	2.1728	2.1876	2.1683	2.5397	2.8260	3.5034	2.7859	2.7695	3.7472	1.5246	2.1514		1.1120	1.5226	2.1727	2.1974	2.1687
H14	2.1544	2.5191	2.5040	3.0811	2.7463	3.1548	3.7496	2.5294	2.9130	3.8955	2.1325	3.0519	1.1120		2.1576	3.0842	2.4934	2.5374
C15	2.4929	2.7205	3.4710	2.7655	3.0041	2.6851	4.0187	3.3602	4.1695	4.9366	2.5009	2.7629	1.5226	2.1576		1.1076	1.1036	1.1044
H16	2.7913	3.1320	3.8125	2.6050	3.3355	2.8925	4.1757	3.9785	4.4881	5.1564	2.7375	2.5361	2.1727	3.0842	1.1076		1.7905	1.7839
H17	3.4724	3.7209	4.3465	3.8074	2.7142	2.1213	3.7331	2.9411	4.5585	5.0947	2.8086	3.2057	2.1974	2.4934	1.1036	1.7905		1.7834
H18	2.6872	2.4441	3.7111	3.0489	4.0315	3.7169	5.0804	4.2257	4.9373	5.8546	3.4644	3.7477	2.1687	2.5374	1.1044	1.7839	1.7834

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	111.623	C1	C13	H14	108.895
C1	C13	C15	110.035	H2	C1	H3	108.180
H2	C1	H4	107.827	H2	C1	C13	110.786
H3	C1	H4	107.696	H3	C1	C13	111.961
H4	C1	C13	110.241	C5	C11	S9	109.634
C5	C11	H12	110.913	C5	C11	C13	113.716
H6	C5	H7	107.299	H6	C5	H8	108.407
H6	C5	C11	110.687	H7	C5	H8	108.101
H7	C5	C11	111.836	H8	C5	C11	110.379
S9	C11	H12	106.395	S9	C11	C13	107.320
H10	S9	C11	95.191	C11	C13	H14	106.921
C11	C13	C15	110.315	H12	C11	C13	108.545
C13	C15	H16	110.392	C13	C15	H17	112.613
C13	C15	H18	110.274	H14	C13	C15	108.959
H16	C15	H17	108.138	H16	C15	H18	107.502
H17	C15	H18	107.744

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.499
2	H	0.161
3	H	0.194
4	H	0.161
5	C	-0.495
6	H	0.176
7	H	0.167
8	H	0.188
9	S	-0.009
10	H	0.060
11	C	-0.361
12	H	0.190
13	C	-0.100
14	H	0.169
15	C	-0.498
16	H	0.161
17	H	0.165
18	H	0.170

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

	x	y	z	Total
	-1.068	1.785	0.562	2.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.666	3.627	1.290
y	3.627	-47.812	0.510
z	1.290	0.510	-48.556

Traceless
	x	y	z
x	1.518	3.627	1.290
y	3.627	-0.201	0.510
z	1.290	0.510	-1.317

Polar
3z²-r²	-2.633
x²-y²	1.146
xy	3.627
xz	1.290
yz	0.510

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

	x	y	z
x	12.449	-0.136	0.016
y	-0.136	10.736	0.272
z	0.016	0.272	8.431

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/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: LSDA/6-31G

States and conformations

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