CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-593.894553
Energy at 298.15K	-593.907230
Nuclear repulsion energy	309.260025

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3014	24.51
2	A	3047	3009	16.36
3	A	3042	3004	7.88
4	A	3037	3000	26.35
5	A	3032	2994	13.18
6	A	2986	2949	13.84
7	A	2965	2929	22.69
8	A	2961	2924	24.73
9	A	2955	2919	18.54
10	A	2941	2905	16.23
11	A	2926	2890	2.31
12	A	2622	2590	3.47
13	A	1433	1416	14.96
14	A	1424	1407	12.21
15	A	1423	1406	10.88
16	A	1418	1401	8.85
17	A	1404	1387	3.17
18	A	1394	1377	7.65
19	A	1348	1332	3.41
20	A	1342	1326	32.20
21	A	1328	1312	0.81
22	A	1317	1301	0.74
23	A	1265	1250	0.66
24	A	1246	1231	9.59
25	A	1218	1203	4.57
26	A	1180	1166	7.63
27	A	1158	1143	0.34
28	A	1124	1111	2.08
29	A	1069	1056	1.65
30	A	1039	1026	2.30
31	A	997	985	3.27
32	A	944	933	6.46
33	A	928	917	6.24
34	A	872	861	5.36
35	A	844	834	2.71
36	A	788	778	7.08
37	A	772	763	3.10
38	A	720	711	1.66
39	A	447	442	0.33
40	A	398	393	0.08
41	A	372	367	1.49
42	A	255	251	0.35
43	A	244	241	0.05
44	A	205	202	0.26
45	A	199	196	1.38
46	A	143	141	19.65
47	A	96	95	0.81
48	A	66	66	7.61

Unscaled Zero Point Vibrational Energy (zpe) 33993.1 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 33575.0 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/6-311G**

A	B	C
0.15544	0.05186	0.04144

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.057	1.850	0.024
H2	-1.089	2.013	-0.327
H3	-0.042	2.046	1.111
H4	0.588	2.598	-0.464
S5	-2.172	-0.391	-0.132
H6	-2.599	-1.607	0.295
C7	-0.446	-0.584	0.414
H8	-0.385	-0.451	1.510
H9	-0.106	-1.599	0.160
C10	0.427	0.448	-0.262
H11	0.371	0.265	-1.355
C12	2.482	-1.054	-0.172
H13	3.557	-1.081	0.060
H14	2.011	-1.878	0.388
H15	2.367	-1.278	-1.246
C16	1.873	0.285	0.168
H17	2.459	1.093	-0.308
H18	1.938	0.471	1.258

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1022	1.1045	1.1014	3.0853	4.2995	2.4956	2.7590	3.4519	1.5108	2.1439	3.8624	4.6536	4.2792	4.1562	2.4893	2.6482	2.7216
H2	1.1022		1.7789	1.7815	2.6437	3.9711	2.7759	3.1529	3.7745	2.1800	2.4986	4.7097	5.5955	5.0264	4.8600	3.4650	3.6654	3.7490
H3	1.1045	1.7789		1.7834	3.4668	4.5328	2.7503	2.5521	3.7673	2.1585	3.0695	4.1983	4.8824	4.4876	4.7336	2.7675	3.0290	2.5348
H4	1.1014	1.7815	1.7834		4.0819	5.3306	3.4591	3.7604	4.2994	2.1657	2.5071	4.1246	4.7570	4.7740	4.3362	2.7207	2.4067	3.0518
S5	3.0853	2.6437	3.4668	4.0819		1.3576	1.8203	2.4269	2.4105	2.7342	2.8967	4.7005	5.7733	4.4697	4.7571	4.1121	4.8655	4.4234
H6	4.2995	3.9711	4.5328	5.3306	1.3576		2.3866	2.7770	2.4966	3.7002	3.8790	5.1318	6.1828	4.6190	5.2103	4.8576	5.7646	5.0824
C7	2.4956	2.7759	2.7503	3.4591	1.8203	2.3866		1.1051	1.1002	1.5117	2.1255	3.0226	4.0494	2.7774	3.3397	2.4890	3.4306	2.7403
H8	2.7590	3.1529	2.5521	3.7604	2.4269	2.7770	1.1051		1.7936	2.1468	3.0480	3.3778	4.2474	3.0061	3.9817	2.7283	3.7112	2.5125
H9	3.4519	3.7745	3.7673	4.2994	2.4105	2.4966	1.1002	1.7936		2.1568	2.4485	2.6650	3.7007	2.1476	2.8630	2.7324	3.7469	3.1093
C10	1.5108	2.1800	2.1585	2.1657	2.7342	3.7002	1.5117	2.1468	2.1568		1.1092	2.5466	3.4982	2.8885	2.7766	1.5174	2.1317	2.1435
H11	2.1439	2.4986	3.0695	2.5071	2.8967	3.8790	2.1255	3.0480	2.4485	1.1092		2.7559	3.7370	3.2129	2.5254	2.1392	2.4781	3.0538
C12	3.8624	4.7097	4.1983	4.1246	4.7005	5.1318	3.0226	3.3778	2.6650	2.5466	2.7559		1.1004	1.1019	1.1032	1.5096	2.1511	2.1598
H13	4.6536	5.5955	4.8824	4.7570	5.7733	6.1828	4.0494	4.2474	3.7007	3.4982	3.7370	1.1004		1.7700	1.7775	2.1710	2.4630	2.5425
H14	4.2792	5.0264	4.4876	4.7740	4.4697	4.6190	2.7774	3.0061	2.1476	2.8885	3.2129	1.1019	1.7700		1.7772	2.1789	3.0839	2.5060
H15	4.1562	4.8600	4.7336	4.3362	4.7571	5.2103	3.3397	3.9817	2.8630	2.7766	2.5254	1.1032	1.7775	1.7772		2.1646	2.5510	3.0840
C16	2.4893	3.4650	2.7675	2.7207	4.1121	4.8576	2.4890	2.7283	2.7324	1.5174	2.1392	1.5096	2.1710	2.1789	2.1646		1.1049	1.1076
H17	2.6482	3.6654	3.0290	2.4067	4.8655	5.7646	3.4306	3.7112	3.7469	2.1317	2.4781	2.1511	2.4630	3.0839	2.5510	1.1049		1.7628
H18	2.7216	3.7490	2.5348	3.0518	4.4234	5.0824	2.7403	2.5125	3.1093	2.1435	3.0538	2.1598	2.5425	2.5060	3.0840	1.1076	1.7628

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	111.317	C1	C10	H11	108.862
C1	C10	C16	110.582	H2	C1	H3	107.441
H2	C1	H4	107.888	H2	C1	C10	112.145
H3	C1	H4	107.884	H3	C1	C10	110.278
H4	C1	C10	111.032	S5	C7	H8	109.688
S5	C7	H9	108.740	S5	C7	C10	109.947
H6	S5	C7	96.266	C7	C10	H11	107.389
C7	C10	C16	110.510	H8	C7	H9	108.844
H8	C7	C10	109.265	H9	C7	C10	110.338
C10	C16	C12	114.553	C10	C16	H17	107.728
C10	C16	H18	108.473	H11	C10	C16	108.057
C12	C16	H17	109.758	C12	C16	H18	110.279
H13	C12	H14	106.971	H13	C12	H15	107.537
H13	C12	C16	111.609	H14	C12	H15	107.399
H14	C12	C16	112.153	H15	C12	C16	110.924
H17	C16	H18	105.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	H	0.171
3	H	0.148
4	H	0.151
5	S	-0.048
6	H	0.105
7	C	-0.467
8	H	0.191
9	H	0.201
10	C	-0.307
11	H	0.185
12	C	-0.421
13	H	0.157
14	H	0.148
15	H	0.152
16	C	-0.300
17	H	0.160
18	H	0.152

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

	x	y	z	Total
	1.476	-0.775	0.607	1.774
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.311	2.542	-1.129
y	2.542	-46.180	-1.474
z	-1.129	-1.474	-49.444

Traceless
	x	y	z
x	-2.500	2.542	-1.129
y	2.542	3.698	-1.474
z	-1.129	-1.474	-1.198

Polar
3z²-r²	-2.396
x²-y²	-4.132
xy	2.542
xz	-1.129
yz	-1.474

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

	x	y	z
x	14.031	0.326	0.247
y	0.326	11.499	-0.265
z	0.247	-0.265	9.598

<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/6-311G**

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/6-311G**

States and conformations

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