CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-595.875100
Energy at 298.15K	-595.887977
Nuclear repulsion energy	302.665581

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3001	43.67
2	A'	3128	2996	60.97
3	A'	3082	2951	23.22
4	A'	3050	2921	3.12
5	A'	3047	2918	36.47
6	A'	3033	2905	6.00
7	A'	2702	2588	5.69
8	A'	1502	1438	5.17
9	A'	1498	1434	9.98
10	A'	1482	1419	0.61
11	A'	1473	1411	6.50
12	A'	1411	1351	6.32
13	A'	1376	1318	0.80
14	A'	1334	1277	19.84
15	A'	1247	1194	11.16
16	A'	1203	1152	1.69
17	A'	1140	1092	2.70
18	A'	1019	976	0.58
19	A'	988	946	1.59
20	A'	879	842	0.47
21	A'	791	757	1.53
22	A'	769	737	4.96
23	A'	515	493	0.92
24	A'	363	347	0.43
25	A'	241	231	1.45
26	A'	235	225	0.03
27	A'	171	163	1.36
28	A"	3145	3012	11.55
29	A"	3132	2999	11.19
30	A"	3123	2991	11.82
31	A"	3087	2957	11.86
32	A"	3047	2918	27.97
33	A"	1486	1423	0.46
34	A"	1476	1414	0.72
35	A"	1394	1335	9.07
36	A"	1362	1304	0.84
37	A"	1305	1250	0.03
38	A"	1208	1157	2.09
39	A"	1089	1042	0.26
40	A"	979	938	0.05
41	A"	945	905	0.64
42	A"	915	876	0.26
43	A"	760	728	2.07
44	A"	354	339	0.01
45	A"	283	271	18.23
46	A"	217	208	0.23
47	A"	93	89	0.23
48	A"	60	57	2.93

Unscaled Zero Point Vibrational Energy (zpe) 35134.5 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33648.3 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 B1B95/6-31G(2df,p)

A	B	C
0.19901	0.04041	0.03771

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.608	-0.438	0.000
H2	2.538	0.142	0.000
S3	-2.134	1.366	0.000
H4	-3.242	0.608	0.000
C5	-0.929	0.001	0.000
C6	0.473	0.596	0.000
C7	1.608	-1.302	1.258
C8	1.608	-1.302	-1.258
H9	-1.092	-0.613	0.887
H10	-1.092	-0.613	-0.887
H11	0.580	1.242	-0.878
H12	0.580	1.242	0.878
H13	2.495	-1.939	-1.291
H14	2.495	-1.939	1.291
H15	0.736	-1.961	1.292
H16	0.736	-1.961	-1.292
H17	1.601	-0.690	2.164
H18	1.601	-0.690	-2.164

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0966	4.1546	4.9617	2.5747	1.5353	1.5259	1.5259	2.8471	2.8471	2.1567	2.1567	2.1696	2.1696	2.1790	2.1790	2.1783	2.1783
H2	1.0966		4.8303	5.7991	3.4702	2.1143	2.1293	2.1293	3.8124	3.8124	2.4115	2.4115	2.4500	2.4500	3.0565	3.0565	2.5007	2.5007
S3	4.1546	4.8303		1.3416	1.8211	2.7189	4.7650	4.7650	2.4061	2.4061	2.8555	2.8555	5.8329	5.8329	4.5796	4.5796	4.7809	4.7809
H4	4.9617	5.7991	1.3416		2.3915	3.7151	5.3624	5.3624	2.6272	2.6272	3.9723	3.9723	6.4088	6.4088	4.9083	4.9083	5.4606	5.4606
C5	2.5747	3.4702	1.8211	2.3915		1.5231	3.1171	3.1171	1.0907	1.0907	2.1420	2.1420	4.1419	4.1419	2.8788	2.8788	3.3996	3.3996
C6	1.5353	2.1143	2.7189	3.7151	1.5231		2.5439	2.5439	2.1670	2.1670	1.0953	1.0953	3.4902	3.4902	2.8764	2.8764	2.7578	2.7578
C7	1.5259	2.1293	4.7650	5.3624	3.1171	2.5439		2.5160	2.8109	3.5162	3.4772	2.7702	2.7734	1.0928	1.0939	2.7743	1.0932	3.4761
C8	1.5259	2.1293	4.7650	5.3624	3.1171	2.5439	2.5160		3.5162	2.8109	2.7702	3.4772	1.0928	2.7734	2.7743	1.0939	3.4761	1.0932
H9	2.8471	3.8124	2.4061	2.6272	1.0907	2.1670	2.8109	3.5162		1.7736	3.0577	2.4972	4.4009	3.8455	2.3065	3.1467	2.9808	4.0694
H10	2.8471	3.8124	2.4061	2.6272	1.0907	2.1670	3.5162	2.8109	1.7736		2.4972	3.0577	3.8455	4.4009	3.1467	2.3065	4.0694	2.9808
H11	2.1567	2.4115	2.8555	3.9723	2.1420	1.0953	3.4772	2.7702	3.0577	2.4972		1.7556	3.7363	4.3004	3.8718	3.2334	3.7450	2.5353
H12	2.1567	2.4115	2.8555	3.9723	2.1420	1.0953	2.7702	3.4772	2.4972	3.0577	1.7556		4.3004	3.7363	3.2334	3.8718	2.5353	3.7450
H13	2.1696	2.4500	5.8329	6.4088	4.1419	3.4902	2.7734	1.0928	4.4009	3.8455	3.7363	4.3004		2.5824	3.1254	1.7597	3.7812	1.7671
H14	2.1696	2.4500	5.8329	6.4088	4.1419	3.4902	1.0928	2.7734	3.8455	4.4009	4.3004	3.7363	2.5824		1.7597	3.1254	1.7671	3.7812
H15	2.1790	3.0565	4.5796	4.9083	2.8788	2.8764	1.0939	2.7743	2.3065	3.1467	3.8718	3.2334	3.1254	1.7597		2.5834	1.7676	3.7821
H16	2.1790	3.0565	4.5796	4.9083	2.8788	2.8764	2.7743	1.0939	3.1467	2.3065	3.2334	3.8718	1.7597	3.1254	2.5834		3.7821	1.7676
H17	2.1783	2.5007	4.7809	5.4606	3.3996	2.7578	1.0932	3.4761	2.9808	4.0694	3.7450	2.5353	3.7812	1.7671	1.7676	3.7821		4.3274
H18	2.1783	2.5007	4.7809	5.4606	3.3996	2.7578	3.4761	1.0932	4.0694	2.9808	2.5353	3.7450	1.7671	3.7812	3.7821	1.7676	4.3274

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	114.675	C1	C6	H11	108.989
C1	C6	H12	108.989	C1	C7	H14	110.802
C1	C7	H15	111.491	C1	C7	H17	111.475
C1	C8	H13	110.802	C1	C8	H16	111.491
C1	C8	H18	111.475	H2	C1	C6	105.692
H2	C1	C7	107.440	H2	C1	C8	107.440
S3	C5	C6	108.461	S3	C5	H9	108.847
S3	C5	H10	108.847	H4	S3	C5	97.092
C5	C6	H11	108.678	C5	C6	H12	108.678
C6	C1	C7	112.406	C6	C1	C8	112.406
C6	C5	H9	110.926	C6	C5	H10	110.926
C7	C1	C8	111.059	H9	C5	H10	108.787
H11	C6	H12	106.523	H13	C8	H16	107.165
H13	C8	H18	107.878	H14	C7	H15	107.165
H14	C7	H17	107.878	H15	C7	H17	107.841
H16	C8	H18	107.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.017
2	H	0.097
3	S	-0.268
4	H	0.161
5	C	-0.232
6	C	-0.216
7	C	-0.404
8	C	-0.404
9	H	0.143
10	H	0.143
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.126
15	H	0.122
16	H	0.122
17	H	0.126
18	H	0.126

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

	x	y	z	Total
	0.801	-1.614	0.000	1.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.096	3.595	0.000
y	3.595	-49.691	0.000
z	0.000	0.000	-48.316

Traceless
	x	y	z
x	3.907	3.595	0.000
y	3.595	-2.985	0.000
z	0.000	0.000	-0.923

Polar
3z²-r²	-1.845
x²-y²	4.595
xy	3.595
xz	0.000
yz	0.000

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

	x	y	z
x	12.304	-1.617	0.000
y	-1.617	10.462	0.000
z	0.000	0.000	9.726

<r²> (average value of r²) Å²

<r²>	306.419
(<r²>)^1/2	17.505

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: B1B95/6-31G(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, 3-methyl-)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)