CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-593.820577
Energy at 298.15K	-593.833201
Nuclear repulsion energy	308.153404

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3033	20.93
2	A	3064	3030	12.19
3	A	3051	3018	21.69
4	A	3046	3013	13.69
5	A	3040	3007	9.60
6	A	2995	2962	15.07
7	A	2970	2937	19.48
8	A	2961	2929	28.24
9	A	2960	2928	17.44
10	A	2947	2914	19.86
11	A	2931	2899	3.14
12	A	2623	2594	5.11
13	A	1405	1389	7.26
14	A	1400	1385	6.38
15	A	1394	1379	11.59
16	A	1387	1372	10.67
17	A	1378	1363	2.92
18	A	1369	1354	4.36
19	A	1341	1326	5.53
20	A	1325	1311	22.65
21	A	1312	1298	0.11
22	A	1304	1290	0.32
23	A	1249	1235	0.57
24	A	1226	1212	4.48
25	A	1191	1178	3.50
26	A	1162	1149	7.38
27	A	1151	1138	0.36
28	A	1121	1109	1.82
29	A	1071	1060	0.71
30	A	1019	1008	0.99
31	A	986	975	2.85
32	A	938	927	3.90
33	A	919	909	6.42
34	A	866	857	4.14
35	A	835	826	2.47
36	A	790	782	5.43
37	A	769	761	3.29
38	A	719	712	1.80
39	A	444	439	0.21
40	A	392	388	0.04
41	A	366	362	0.93
42	A	250	247	0.10
43	A	237	234	0.83
44	A	207	204	0.67
45	A	193	191	1.69
46	A	161	159	13.91
47	A	100	99	0.38
48	A	59	59	6.47

Unscaled Zero Point Vibrational Energy (zpe) 33844.9 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 33472.6 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 LSDA/cc-pVDZ

A	B	C
0.15337	0.05156	0.04126

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	1.861	0.017
H2	-1.091	2.018	-0.295
H3	0.021	2.087	1.106
H4	0.595	2.601	-0.516
S5	-2.175	-0.398	-0.153
H6	-2.645	-1.545	0.423
C7	-0.459	-0.565	0.444
H8	-0.424	-0.394	1.544
H9	-0.106	-1.596	0.237
C10	0.428	0.448	-0.251
H11	0.364	0.249	-1.349
C12	2.482	-1.066	-0.187
H13	3.556	-1.117	0.081
H14	1.977	-1.907	0.333
H15	2.400	-1.259	-1.279
C16	1.877	0.271	0.174
H17	2.470	1.090	-0.291
H18	1.944	0.442	1.275

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1102	1.1129	1.1096	3.1145	4.3085	2.4989	2.7504	3.4650	1.5126	2.1515	3.8675	4.6679	4.2855	4.1670	2.4941	2.6414	2.7434
H2	1.1102		1.7904	1.7976	2.6518	3.9525	2.7597	3.1056	3.7837	2.1859	2.5216	4.7211	5.6186	5.0223	4.8888	3.4762	3.6799	3.7639
H3	1.1129	1.7904		1.7948	3.5472	4.5570	2.7752	2.5585	3.7863	2.1665	3.0857	4.2031	4.8796	4.5147	4.7481	2.7587	2.9897	2.5368
H4	1.1096	1.7976	1.7948		4.0982	5.3444	3.4715	3.7747	4.3211	2.1758	2.5062	4.1367	4.7902	4.7914	4.3294	2.7476	2.4183	3.1128
S5	3.1145	2.6518	3.5472	4.0982		1.3664	1.8237	2.4377	2.4220	2.7389	2.8795	4.7041	5.7805	4.4446	4.7895	4.1191	4.8788	4.4397
H6	4.3085	3.9525	4.5570	5.3444	1.3664		2.3955	2.7410	2.5462	3.7242	3.9251	5.1851	6.2254	4.6377	5.3322	4.8788	5.7975	5.0730
C7	2.4989	2.7597	2.7752	3.4715	1.8237	2.3955		1.1140	1.1095	1.5150	2.1332	3.0494	4.0695	2.7846	3.4098	2.4954	3.4432	2.7353
H8	2.7504	3.1056	2.5585	3.7747	2.4377	2.7410	1.1140		1.8037	2.1579	3.0660	3.4488	4.3022	3.0868	4.0860	2.7592	3.7341	2.5263
H9	3.4650	3.7837	3.7863	4.3211	2.4220	2.5462	1.1095	1.8037		2.1682	2.4776	2.6756	3.6969	2.1090	2.9487	2.7239	3.7588	3.0713
C10	1.5126	2.1859	2.1665	2.1758	2.7389	3.7242	1.5150	2.1579	2.1682		1.1176	2.5515	3.5128	2.8788	2.8033	1.5196	2.1402	2.1507
H11	2.1515	2.5216	3.0857	2.5062	2.8795	3.9251	2.1332	3.0660	2.4776	1.1176		2.7497	3.7547	3.1748	2.5349	2.1465	2.5023	3.0688
C12	3.8675	4.7211	4.2031	4.1367	4.7041	5.1851	3.0494	3.4488	2.6756	2.5515	2.7497		1.1086	1.1106	1.1115	1.5107	2.1583	2.1675
H13	4.6679	5.6186	4.8796	4.7902	5.7805	6.2254	4.0695	4.3022	3.6969	3.5128	3.7547	1.1086		1.7836	1.7903	2.1803	2.4876	2.5399
H14	4.2855	5.0223	4.5147	4.7914	4.4446	4.6377	2.7846	3.0868	2.1090	2.8788	3.1748	1.1106	1.7836		1.7877	2.1862	3.1011	2.5312
H15	4.1670	4.8888	4.7481	4.3294	4.7895	5.3322	3.4098	4.0860	2.9487	2.8033	2.5349	1.1115	1.7903	1.7877		2.1738	2.5497	3.1018
C16	2.4941	3.4762	2.7587	2.7476	4.1191	4.8788	2.4954	2.7592	2.7239	1.5196	2.1465	1.5107	2.1803	2.1862	2.1738		1.1132	1.1160
H17	2.6414	3.6799	2.9897	2.4183	4.8788	5.7975	3.4432	3.7341	3.7588	2.1402	2.5023	2.1583	2.4876	3.1011	2.5497	1.1132		1.7740
H18	2.7434	3.7639	2.5368	3.1128	4.4397	5.0730	2.7353	2.5263	3.0713	2.1507	3.0688	2.1675	2.5399	2.5312	3.1018	1.1160	1.7740

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	111.256	C1	C10	H11	108.846
C1	C10	C16	110.682	H2	C1	H3	107.295
H2	C1	H4	108.152	H2	C1	C10	111.996
H3	C1	H4	107.712	H3	C1	C10	110.287
H4	C1	C10	111.217	S5	C7	H8	109.786
S5	C7	H9	108.877	S5	C7	C10	109.895
H6	S5	C7	96.284	C7	C10	H11	107.289
C7	C10	C16	110.638	H8	C7	H9	108.425
H8	C7	C10	109.381	H9	C7	C10	110.455
C10	C16	C12	114.705	C10	C16	H17	107.761
C10	C16	H18	108.407	H11	C10	C16	107.996
C12	C16	H17	109.757	C12	C16	H18	110.311
H13	C12	H14	106.974	H13	C12	H15	107.491
H13	C12	C16	111.772	H14	C12	H15	107.128
H14	C12	C16	112.130	H15	C12	C16	111.076
H17	C16	H18	105.463

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.106
2	H	0.074
3	H	0.060
4	H	0.061
5	S	-0.126
6	H	0.105
7	C	-0.166
8	H	0.082
9	H	0.087
10	C	-0.161
11	H	0.043
12	C	-0.153
13	H	0.066
14	H	0.066
15	H	0.068
16	C	-0.096
17	H	0.050
18	H	0.047

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

	x	y	z	Total
	1.235	-0.693	0.677	1.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.938	2.309	-1.428
y	2.309	-45.918	-1.553
z	-1.428	-1.553	-48.187

Traceless
	x	y	z
x	-1.886	2.309	-1.428
y	2.309	2.645	-1.553
z	-1.428	-1.553	-0.759

Polar
3z²-r²	-1.517
x²-y²	-3.020
xy	2.309
xz	-1.428
yz	-1.553

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

	x	y	z
x	13.368	0.415	0.138
y	0.415	11.108	-0.359
z	0.138	-0.359	9.258

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/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: LSDA/cc-pVDZ

States and conformations

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