CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.858801
Energy at 298.15K	-595.871559
Nuclear repulsion energy	305.683352

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3010	20.57
2	A	3129	3008	20.54
3	A	3121	3001	34.46
4	A	3119	2998	42.19
5	A	3113	2993	15.43
6	A	3067	2949	18.94
7	A	3059	2941	19.30
8	A	3043	2925	24.20
9	A	3038	2921	29.09
10	A	3028	2911	18.90
11	A	3019	2903	3.18
12	A	2713	2608	5.45
13	A	1501	1443	7.27
14	A	1494	1437	7.57
15	A	1493	1436	2.14
16	A	1490	1432	4.31
17	A	1477	1420	1.88
18	A	1468	1412	5.50
19	A	1407	1353	7.87
20	A	1406	1352	3.62
21	A	1383	1329	3.21
22	A	1369	1316	1.10
23	A	1322	1271	1.68
24	A	1300	1250	8.71
25	A	1264	1215	8.74
26	A	1224	1177	7.36
27	A	1180	1134	0.58
28	A	1147	1103	3.19
29	A	1084	1042	0.78
30	A	1047	1007	0.62
31	A	1028	988	2.28
32	A	976	938	5.55
33	A	945	909	0.67
34	A	896	862	3.10
35	A	868	834	1.06
36	A	799	768	0.39
37	A	788	757	8.25
38	A	725	697	1.06
39	A	452	435	0.13
40	A	395	380	0.06
41	A	375	361	0.83
42	A	250	241	0.03
43	A	238	229	0.45
44	A	204	196	0.45
45	A	196	189	1.53
46	A	163	157	14.30
47	A	95	92	0.33
48	A	63	60	6.51

Unscaled Zero Point Vibrational Energy (zpe) 35045.8 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 33693.0 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 B3PW91/6-31G(2df,p)

A	B	C
0.14837	0.05024	0.04020

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	1.906	-0.001
H2	-1.005	2.101	-0.330
H3	0.079	2.160	1.064
H4	0.681	2.588	-0.544
S5	-2.207	-0.409	-0.171
H6	-2.695	-1.483	0.472
C7	-0.500	-0.527	0.485
H8	-0.513	-0.310	1.559
H9	-0.160	-1.555	0.342
C10	0.432	0.451	-0.236
H11	0.364	0.241	-1.313
C12	2.503	-1.106	-0.211
H13	3.565	-1.142	0.051
H14	2.021	-1.953	0.286
H15	2.423	-1.266	-1.292
C16	1.892	0.234	0.195
H17	2.492	1.042	-0.243
H18	1.968	0.363	1.284

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0939	1.0967	1.0948	3.2160	4.3677	2.5351	2.7617	3.4821	1.5299	2.1477	3.9089	4.6761	4.3561	4.1831	2.5179	2.6295	2.7976
H2	1.0939		1.7672	1.7686	2.7865	4.0421	2.7972	3.1017	3.8112	2.1895	2.5100	4.7541	5.6170	5.0956	4.8996	3.4863	3.6545	3.8030
H3	1.0967	1.7672		1.7700	3.6536	4.6171	2.8094	2.5879	3.7920	2.1759	3.0686	4.2621	4.9078	4.6142	4.7726	2.7843	2.9626	2.6163
H4	1.0948	1.7686	1.7700		4.1786	5.3857	3.4874	3.7748	4.3193	2.1733	2.4901	4.1321	4.7528	4.8068	4.2945	2.7487	2.3996	3.1542
S5	3.2160	2.7865	3.6536	4.1786		1.3438	1.8321	2.4228	2.4009	2.7760	2.8875	4.7613	5.8227	4.5236	4.8396	4.1651	4.9178	4.4878
H6	4.3677	4.0421	4.6171	5.3857	1.3438		2.3940	2.7052	2.5395	3.7446	3.9396	5.2567	6.2840	4.7429	5.4178	4.9060	5.8130	5.0806
C7	2.5351	2.7972	2.8094	3.4874	1.8321	2.3940		1.0954	1.0917	1.5319	2.1383	3.1367	4.1347	2.9028	3.4994	2.5273	3.4561	2.7428
H8	2.7617	3.1017	2.5879	3.7748	2.4228	2.7052	1.0954		1.7762	2.1665	3.0532	3.5861	4.4270	3.2766	4.2019	2.8179	3.7552	2.5854
H9	3.4821	3.8112	3.7920	4.3193	2.4009	2.5395	1.0917	1.7762		2.1699	2.4976	2.7568	3.7595	2.2174	3.0696	2.7264	3.7573	3.0159
C10	1.5299	2.1895	2.1759	2.1733	2.7760	3.7446	1.5319	2.1665	2.1699		1.0996	2.5912	3.5271	2.9286	2.8330	1.5380	2.1428	2.1627
H11	2.1477	2.5100	3.0686	2.4901	2.8875	3.9396	2.1383	3.0532	2.4976	1.0996		2.7574	3.7444	3.1804	2.5509	2.1469	2.5127	3.0548
C12	3.9089	4.7541	4.2621	4.1321	4.7613	5.2567	3.1367	3.5861	2.7568	2.5912	2.7574		1.0945	1.0945	1.0958	1.5272	2.1481	2.1627
H13	4.6761	5.6170	4.9078	4.7528	5.8227	6.2840	4.1347	4.4270	3.7595	3.5271	3.7444	1.0945		1.7604	1.7672	2.1713	2.4519	2.5176
H14	4.3561	5.0956	4.6142	4.8068	4.5236	4.7429	2.9028	3.2766	2.2174	2.9286	3.1804	1.0945	1.7604		1.7676	2.1926	3.0779	2.5224
H15	4.1831	4.8996	4.7726	4.2945	4.8396	5.4178	3.4994	4.2019	3.0696	2.8330	2.5509	1.0958	1.7672	1.7676		2.1774	2.5361	3.0812
C16	2.5179	3.4863	2.7843	2.7487	4.1651	4.9060	2.5273	2.8179	2.7264	1.5380	2.1469	1.5272	2.1713	2.1926	2.1774		1.0974	1.0991
H17	2.6295	3.6545	2.9626	2.3996	4.9178	5.8130	3.4561	3.7552	3.7573	2.1428	2.5127	2.1481	2.4519	3.0779	2.5361	1.0974		1.7509
H18	2.7976	3.8030	2.6163	3.1542	4.4878	5.0806	2.7428	2.5854	3.0159	2.1627	3.0548	2.1627	2.5176	2.5224	3.0812	1.0991	1.7509

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	111.779	C1	C10	H11	108.410
C1	C10	C16	110.311	H2	C1	H3	107.560
H2	C1	H4	107.818	H2	C1	C10	112.049
H3	C1	H4	107.746	H3	C1	C10	110.795
H4	C1	C10	110.698	S5	C7	H8	109.106
S5	C7	H9	107.695	S5	C7	C10	110.907
H6	S5	C7	96.638	C7	C10	H11	107.554
C7	C10	C16	110.825	H8	C7	H9	108.609
H8	C7	C10	109.989	H9	C7	C10	110.469
C10	C16	C12	115.423	C10	C16	H17	107.623
C10	C16	H18	109.061	H11	C10	C16	107.810
C12	C16	H17	108.760	C12	C16	H18	109.798
H13	C12	H14	107.061	H13	C12	H15	107.577
H13	C12	C16	110.747	H14	C12	H15	107.609
H14	C12	C16	112.460	H15	C12	C16	111.155
H17	C16	H18	105.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.460
2	H	0.163
3	H	0.138
4	H	0.137
5	S	-0.284
6	H	0.168
7	C	-0.253
8	H	0.149
9	H	0.154
10	C	-0.022
11	H	0.121
12	C	-0.455
13	H	0.141
14	H	0.139
15	H	0.142
16	C	-0.226
17	H	0.126
18	H	0.121

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

	x	y	z	Total
	1.481	-0.563	0.826	1.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.165	2.183	-1.684
y	2.183	-45.611	-1.770
z	-1.684	-1.770	-47.126

Traceless
	x	y	z
x	-2.796	2.183	-1.684
y	2.183	2.534	-1.770
z	-1.684	-1.770	0.262

Polar
3z²-r²	0.524
x²-y²	-3.553
xy	2.183
xz	-1.684
yz	-1.770

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

	x	y	z
x	12.906	0.268	0.133
y	0.268	10.539	-0.122
z	0.133	-0.122	9.169

<r²> (average value of r²) Å²

<r²>	286.769
(<r²>)^1/2	16.934

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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