CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-595.575858
Energy at 298.15K	-595.588542
Nuclear repulsion energy	300.338557

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3012	50.02
2	A'	3029	3008	62.90
3	A'	2992	2972	23.53
4	A'	2963	2943	8.40
5	A'	2954	2934	30.65
6	A'	2938	2917	7.83
7	A'	2613	2595	6.07
8	A'	1459	1449	9.10
9	A'	1455	1445	10.60
10	A'	1439	1429	0.74
11	A'	1430	1420	6.28
12	A'	1369	1360	7.96
13	A'	1336	1327	0.43
14	A'	1285	1276	17.47
15	A'	1210	1201	6.22
16	A'	1165	1157	2.89
17	A'	1107	1099	2.23
18	A'	989	982	0.30
19	A'	954	947	1.15
20	A'	843	837	0.13
21	A'	761	756	0.84
22	A'	736	730	5.88
23	A'	507	504	1.02
24	A'	364	362	0.42
25	A'	239	237	1.14
26	A'	232	231	0.01
27	A'	173	172	1.47
28	A"	3044	3023	13.18
29	A"	3031	3010	12.98
30	A"	3023	3003	10.16
31	A"	2986	2965	13.27
32	A"	2959	2939	32.01
33	A"	1444	1434	0.81
34	A"	1433	1423	0.64
35	A"	1349	1340	10.26
36	A"	1323	1314	1.62
37	A"	1271	1262	0.00
38	A"	1173	1165	2.98
39	A"	1057	1050	0.11
40	A"	950	943	0.10
41	A"	922	915	0.70
42	A"	894	887	0.20
43	A"	745	740	2.48
44	A"	352	349	0.01
45	A"	221	219	0.77
46	A"	197	196	12.60
47	A"	97	96	0.80
48	A"	60	59	3.85

Unscaled Zero Point Vibrational Energy (zpe) 34052.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 33817.7 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 PBEPBE/cc-pVTZ

A	B	C
0.19720	0.03965	0.03700

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.610	-0.470	0.000
H2	2.549	0.110	0.000
S3	-2.134	1.414	0.000
H4	-3.263	0.664	0.000
C5	-0.939	0.012	0.000
C6	0.479	0.583	0.000
C7	1.610	-1.335	1.266
C8	1.610	-1.335	-1.266
H9	-1.119	-0.601	0.892
H10	-1.119	-0.601	-0.892
H11	0.598	1.232	-0.883
H12	0.598	1.232	0.883
H13	2.495	-1.986	-1.293
H14	2.495	-1.986	1.293
H15	0.726	-1.989	1.311
H16	0.726	-1.989	-1.311
H17	1.619	-0.718	2.176
H18	1.619	-0.718	-2.176

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1037	4.1906	5.0026	2.5934	1.5447	1.5335	1.5335	2.8735	2.8735	2.1675	2.1675	2.1808	2.1808	2.1928	2.1928	2.1899	2.1899
H2	1.1037		4.8611	5.8384	3.4893	2.1236	2.1383	2.1383	3.8410	3.8410	2.4176	2.4176	2.4629	2.4629	3.0736	3.0736	2.5069	2.5069
S3	4.1906	4.8611		1.3558	1.8425	2.7417	4.8139	4.8139	2.4262	2.4262	2.8769	2.8769	5.8873	5.8873	4.6340	4.6340	4.8330	4.8330
H4	5.0026	5.8384	1.3558		2.4139	3.7428	5.4167	5.4167	2.6445	2.6445	4.0015	4.0015	6.4693	6.4693	4.9663	4.9663	5.5201	5.5201
C5	2.5934	3.4893	1.8425	2.4139		1.5285	3.1481	3.1481	1.0972	1.0972	2.1522	2.1522	4.1780	4.1780	2.9139	2.9139	3.4360	3.4360
C6	1.5447	2.1236	2.7417	3.7428	1.5285		2.5612	2.5612	2.1794	2.1794	1.1023	1.1023	3.5124	3.5124	2.8971	2.8971	2.7793	2.7793
C7	1.5335	2.1383	4.8139	5.4167	3.1481	2.5612		2.5316	2.8500	3.5554	3.4972	2.7858	2.7849	1.0994	1.1003	2.8017	1.0998	3.4966
C8	1.5335	2.1383	4.8139	5.4167	3.1481	2.5612	2.5316		3.5554	2.8500	2.7858	3.4972	1.0994	2.7849	2.8017	1.1003	3.4966	1.0998
H9	2.8735	3.8410	2.4262	2.6445	1.0972	2.1794	2.8500	3.5554		1.7849	3.0755	2.5115	4.4448	3.8911	2.3459	3.1913	3.0253	4.1134
H10	2.8735	3.8410	2.4262	2.6445	1.0972	2.1794	3.5554	2.8500	1.7849		2.5115	3.0755	3.8911	4.4448	3.1913	2.3459	4.1134	3.0253
H11	2.1675	2.4176	2.8769	4.0015	2.1522	1.1023	3.4972	2.7858	3.0755	2.5115		1.7654	3.7581	4.3230	3.8992	3.2517	3.7679	2.5524
H12	2.1675	2.4176	2.8769	4.0015	2.1522	1.1023	2.7858	3.4972	2.5115	3.0755	1.7654		4.3230	3.7581	3.2517	3.8992	2.5524	3.7679
H13	2.1808	2.4629	5.8873	6.4693	4.1780	3.5124	2.7849	1.0994	4.4448	3.8911	3.7581	4.3230		2.5861	3.1487	1.7699	3.7961	1.7767
H14	2.1808	2.4629	5.8873	6.4693	4.1780	3.5124	1.0994	2.7849	3.8911	4.4448	4.3230	3.7581	2.5861		1.7699	3.1487	1.7767	3.7961
H15	2.1928	3.0736	4.6340	4.9663	2.9139	2.8971	1.1003	2.8017	2.3459	3.1913	3.8992	3.2517	3.1487	1.7699		2.6225	1.7777	3.8174
H16	2.1928	3.0736	4.6340	4.9663	2.9139	2.8971	2.8017	1.1003	3.1913	2.3459	3.2517	3.8992	1.7699	3.1487	2.6225		3.8174	1.7777
H17	2.1899	2.5069	4.8330	5.5201	3.4360	2.7793	1.0998	3.4966	3.0253	4.1134	3.7679	2.5524	3.7961	1.7767	1.7777	3.8174		4.3517
H18	2.1899	2.5069	4.8330	5.5201	3.4360	2.7793	3.4966	1.0998	4.1134	3.0253	2.5524	3.7679	1.7767	3.7961	3.8174	1.7777	4.3517

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	115.102	C1	C6	H11	108.786
C1	C6	H12	108.786	C1	C7	H14	110.765
C1	C7	H15	111.675	C1	C7	H17	111.474
C1	C8	H13	110.765	C1	C8	H16	111.675
C1	C8	H18	111.474	H2	C1	C6	105.394
H2	C1	C7	107.231	H2	C1	C8	107.231
S3	C5	C6	108.482	S3	C5	H9	108.572
S3	C5	H10	108.572	H4	S3	C5	96.827
C5	C6	H11	108.703	C5	C6	H12	108.703
C6	C1	C7	112.619	C6	C1	C8	112.619
C6	C5	H9	111.139	C6	C5	H10	111.139
C7	C1	C8	111.271	H9	C5	H10	108.867
H11	C6	H12	106.415	H13	C8	H16	107.142
H13	C8	H18	107.776	H14	C7	H15	107.142
H14	C7	H17	107.776	H15	C7	H17	107.809
H16	C8	H18	107.809

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.040
2	H	0.075
3	S	-0.171
4	H	0.084
5	C	-0.163
6	C	-0.147
7	C	-0.281
8	C	-0.281
9	H	0.104
10	H	0.104
11	H	0.090
12	H	0.090
13	H	0.091
14	H	0.091
15	H	0.084
16	H	0.084
17	H	0.092
18	H	0.092

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

	x	y	z	Total
	0.769	-1.514	0.000	1.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.179	3.384	0.000
y	3.384	-50.868	0.000
z	0.000	0.000	-49.444

Traceless
	x	y	z
x	3.977	3.384	0.000
y	3.384	-3.057	0.000
z	0.000	0.000	-0.920

Polar
3z²-r²	-1.840
x²-y²	4.690
xy	3.384
xz	0.000
yz	0.000

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

	x	y	z
x	13.988	-1.886	0.000
y	-1.886	12.070	0.000
z	0.000	0.000	10.902

<r²> (average value of r²) Å²

<r²>	312.170
(<r²>)^1/2	17.668

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

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