CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-594.935572
Energy at 298.15K	-594.948596
HF Energy	-593.892609
Nuclear repulsion energy	302.665984

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	2996	60.90
2	A'	3160	2993	45.50
3	A'	3114	2949	22.34
4	A'	3077	2914	21.68
5	A'	3072	2910	18.40
6	A'	3064	2902	5.89
7	A'	2682	2540	12.78
8	A'	1553	1471	17.88
9	A'	1548	1466	10.28
10	A'	1534	1453	0.17
11	A'	1521	1441	8.71
12	A'	1459	1381	11.00
13	A'	1422	1346	3.95
14	A'	1382	1309	19.96
15	A'	1307	1238	9.71
16	A'	1239	1173	1.84
17	A'	1172	1110	2.65
18	A'	1050	995	0.62
19	A'	1016	962	2.51
20	A'	901	854	1.03
21	A'	808	765	2.08
22	A'	795	753	2.63
23	A'	539	510	1.35
24	A'	390	370	0.38
25	A'	274	260	0.46
26	A'	251	238	0.53
27	A'	194	183	1.94
28	A"	3182	3013	9.44
29	A"	3159	2992	20.55
30	A"	3157	2990	3.27
31	A"	3122	2957	11.97
32	A"	3070	2908	28.26
33	A"	1538	1457	1.93
34	A"	1523	1442	0.85
35	A"	1440	1364	16.25
36	A"	1404	1330	0.16
37	A"	1345	1273	0.11
38	A"	1248	1182	4.90
39	A"	1142	1081	1.24
40	A"	1014	961	0.59
41	A"	981	929	1.30
42	A"	943	893	0.13
43	A"	789	747	4.57
44	A"	383	363	0.03
45	A"	252	239	0.06
46	A"	169	160	21.35
47	A"	97	92	0.14
48	A"	49	47	9.04

Unscaled Zero Point Vibrational Energy (zpe) 35845.6 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 33949.3 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 MP2=FULL/6-311G*

A	B	C
0.19870	0.04048	0.03777

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.531	0.656	0.000
H2	1.902	1.689	0.000
S3	-2.519	-0.251	0.000
H4	-2.917	-1.535	0.000
C5	-0.727	-0.581	0.000
C6	0.000	0.759	0.000
C7	2.067	-0.025	1.259
C8	2.067	-0.025	-1.259
H9	-0.468	-1.158	0.889
H10	-0.468	-1.158	-0.889
H11	-0.316	1.332	-0.880
H12	-0.316	1.332	0.880
H13	3.157	0.051	-1.304
H14	3.157	0.051	1.304
H15	1.814	-1.088	1.278
H16	1.814	-1.088	-1.278
H17	1.661	0.437	2.164
H18	1.661	0.437	-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		1.0980	4.1505	4.9584	2.5745	1.5345	1.5279	1.5279	2.8416	2.8416	2.1550	2.1550	2.1702	2.1702	2.1806	2.1806	2.1787	2.1787
H2	1.0980		4.8284	5.7985	3.4736	2.1176	2.1328	2.1328	3.8096	3.8096	2.4131	2.4131	2.4411	2.4411	3.0586	3.0586	2.5118	2.5118
S3	4.1505	4.8284		1.3443	1.8222	2.7141	4.7611	4.7611	2.4124	2.4124	2.8519	2.8519	5.8317	5.8317	4.5944	4.5944	4.7570	4.7570
H4	4.9584	5.7985	1.3443		2.3890	3.7111	5.3578	5.3578	2.6327	2.6327	3.9699	3.9699	6.4116	6.4116	4.9208	4.9208	5.4340	5.4340
C5	2.5745	3.4736	1.8222	2.3890		1.5242	3.1145	3.1145	1.0910	1.0910	2.1452	2.1452	4.1453	4.1453	2.8891	2.8891	3.3793	3.3793
C6	1.5345	2.1176	2.7141	3.7111	1.5242		2.5438	2.5438	2.1640	2.1640	1.0966	1.0966	3.4883	3.4883	2.8871	2.8871	2.7468	2.7468
C7	1.5279	2.1328	4.7611	5.3578	3.1145	2.5438		2.5174	2.8011	3.5102	3.4776	2.7686	2.7858	1.0935	1.0934	2.7623	1.0938	3.4771
C8	1.5279	2.1328	4.7611	5.3578	3.1145	2.5438	2.5174		3.5102	2.8011	2.7686	3.4776	1.0935	2.7858	2.7623	1.0934	3.4771	1.0938
H9	2.8416	3.8096	2.4124	2.6327	1.0910	2.1640	2.8011	3.5102		1.7779	3.0579	2.4946	4.4055	3.8434	2.3156	3.1475	2.9494	4.0488
H10	2.8416	3.8096	2.4124	2.6327	1.0910	2.1640	3.5102	2.8011	1.7779		2.4946	3.0579	3.8434	4.4055	3.1475	2.3156	4.0488	2.9494
H11	2.1550	2.4131	2.8519	3.9699	2.1452	1.0966	3.4776	2.7686	3.0579	2.4946		1.7592	3.7264	4.2981	3.8796	3.2488	3.7382	2.5223
H12	2.1550	2.4131	2.8519	3.9699	2.1452	1.0966	2.7686	3.4776	2.4946	3.0579	1.7592		4.2981	3.7264	3.2488	3.8796	2.5223	3.7382
H13	2.1702	2.4411	5.8317	6.4116	4.1453	3.4883	2.7858	1.0935	4.4055	3.8434	3.7264	4.2981		2.6079	3.1254	1.7612	3.7962	1.7679
H14	2.1702	2.4411	5.8317	6.4116	4.1453	3.4883	1.0935	2.7858	3.8434	4.4055	4.2981	3.7264	2.6079		1.7612	3.1254	1.7679	3.7962
H15	2.1806	3.0586	4.5944	4.9208	2.8891	2.8871	1.0934	2.7623	2.3156	3.1475	3.8796	3.2488	3.1254	1.7612		2.5562	1.7698	3.7675
H16	2.1806	3.0586	4.5944	4.9208	2.8891	2.8871	2.7623	1.0934	3.1475	2.3156	3.2488	3.8796	1.7612	3.1254	2.5562		3.7675	1.7698
H17	2.1787	2.5118	4.7570	5.4340	3.3793	2.7468	1.0938	3.4771	2.9494	4.0488	3.7382	2.5223	3.7962	1.7679	1.7698	3.7675		4.3275
H18	2.1787	2.5118	4.7570	5.4340	3.3793	2.7468	3.4771	1.0938	4.0488	2.9494	2.5223	3.7382	1.7679	3.7962	3.7675	1.7698	4.3275

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	114.635	C1	C6	H11	108.841
C1	C6	H12	108.841	C1	C7	H14	110.673
C1	C7	H15	111.504	C1	C7	H17	111.328
C1	C8	H13	110.673	C1	C8	H16	111.504
C1	C8	H18	111.328	H2	C1	C6	105.908
H2	C1	C7	107.489	H2	C1	C8	107.489
S3	C5	C6	108.066	S3	C5	H9	109.224
S3	C5	H10	109.224	H4	S3	C5	96.794
C5	C6	H11	108.782	C5	C6	H12	108.782
C6	C1	C7	112.328	C6	C1	C8	112.328
C6	C5	H9	110.581	C6	C5	H10	110.581
C7	C1	C8	110.931	H9	C5	H10	109.134
H11	C6	H12	106.667	H13	C8	H16	107.285
H13	C8	H18	107.855	H14	C7	H15	107.285
H14	C7	H17	107.855	H15	C7	H17	108.021
H16	C8	H18	108.021

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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, 3-methyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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