CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-592.440261
Energy at 298.15K	-592.453038
Nuclear repulsion energy	297.408692

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3026	61.66
2	A'	3052	3024	40.19
3	A'	3028	3001	15.68
4	A'	2983	2956	11.87
5	A'	2978	2951	16.71
6	A'	2966	2939	5.20
7	A'	2409	2387	41.21
8	A'	1527	1513	14.80
9	A'	1525	1511	11.99
10	A'	1496	1483	3.01
11	A'	1481	1468	7.09
12	A'	1417	1404	11.46
13	A'	1375	1363	0.07
14	A'	1307	1295	24.97
15	A'	1245	1234	10.09
16	A'	1189	1178	6.59
17	A'	1133	1123	4.11
18	A'	997	988	0.41
19	A'	962	953	2.28
20	A'	830	823	0.91
21	A'	758	751	3.00
22	A'	704	697	13.26
23	A'	501	497	1.26
24	A'	371	368	0.67
25	A'	248	246	2.00
26	A'	240	238	1.12
27	A'	181	180	2.36
28	A"	3097	3069	13.44
29	A"	3050	3022	15.94
30	A"	3045	3018	3.74
31	A"	3022	2994	8.55
32	A"	2974	2947	25.14
33	A"	1513	1499	1.85
34	A"	1503	1489	0.68
35	A"	1400	1387	13.18
36	A"	1358	1346	4.09
37	A"	1313	1301	0.07
38	A"	1207	1196	3.15
39	A"	1083	1073	0.12
40	A"	967	958	0.31
41	A"	949	941	1.65
42	A"	920	912	0.32
43	A"	761	754	5.06
44	A"	360	356	0.00
45	A"	232	230	0.32
46	A"	194	192	27.57
47	A"	105	104	1.33
48	A"	62	62	5.10

Unscaled Zero Point Vibrational Energy (zpe) 34534.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34220.7 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/3-21G

A	B	C
0.19347	0.03895	0.03643

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.658	-0.402	0.000
H2	2.589	0.200	0.000
S3	-2.220	1.346	0.000
H4	-3.327	0.509	0.000
C5	-0.904	-0.052	0.000
C6	0.480	0.616	0.000
C7	1.658	-1.281	1.273
C8	1.658	-1.281	-1.273
H9	-1.060	-0.659	0.904
H10	-1.060	-0.659	-0.904
H11	0.563	1.264	-0.894
H12	0.563	1.264	0.894
H13	2.557	-1.924	-1.296
H14	2.557	-1.924	1.296
H15	0.771	-1.940	1.293
H16	0.771	-1.940	-1.293
H17	1.652	-0.657	2.184
H18	1.652	-0.657	-2.184

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1089	4.2535	5.0673	2.5860	1.5571	1.5471	1.5471	2.8758	2.8758	2.1842	2.1842	2.1913	2.1913	2.1967	2.1967	2.1992	2.1992
H2	1.1089		4.9440	5.9244	3.5029	2.1504	2.1637	2.1637	3.8566	3.8566	2.4566	2.4566	2.4875	2.4875	3.0917	3.0917	2.5264	2.5264
S3	4.2535	4.9440		1.3878	1.9196	2.7965	4.8538	4.8538	2.4868	2.4868	2.9246	2.9246	5.9315	5.9315	4.6274	4.6274	4.8761	4.8761
H4	5.0673	5.9244	1.3878		2.4866	3.8081	5.4473	5.4473	2.7059	2.7059	4.0625	4.0625	6.4970	6.4970	4.9456	4.9456	5.5608	5.5608
C5	2.5860	3.5029	1.9196	2.4866		1.5369	3.1139	3.1139	1.1004	1.1004	2.1644	2.1644	4.1424	4.1424	2.8359	2.8359	3.4167	3.4167
C6	1.5571	2.1504	2.7965	3.8081	1.5369		2.5707	2.5707	2.1943	2.1943	1.1068	1.1068	3.5274	3.5274	2.8793	2.8793	2.7868	2.7868
C7	1.5471	2.1637	4.8538	5.4473	3.1139	2.5707		2.5457	2.8123	3.5374	3.5169	2.7962	2.7960	1.1049	1.1051	2.7941	1.1051	3.5132
C8	1.5471	2.1637	4.8538	5.4473	3.1139	2.5707	2.5457		3.5374	2.8123	2.7962	3.5169	1.1049	2.7960	2.7941	1.1051	3.5132	1.1051
H9	2.8758	3.8566	2.4868	2.7059	1.1004	2.1943	2.8123	3.5374		1.8087	3.0930	2.5167	4.4179	3.8511	2.2676	3.1339	2.9991	4.1106
H10	2.8758	3.8566	2.4868	2.7059	1.1004	2.1943	3.5374	2.8123	1.8087		2.5167	3.0930	3.8511	4.4179	3.1339	2.2676	4.1106	2.9991
H11	2.1842	2.4566	2.9246	4.0625	2.1644	1.1068	3.5169	2.7962	3.0930	2.5167		1.7873	3.7806	4.3502	3.8845	3.2351	3.7878	2.5572
H12	2.1842	2.4566	2.9246	4.0625	2.1644	1.1068	2.7962	3.5169	2.5167	3.0930	1.7873		4.3502	3.7806	3.2351	3.8845	2.5572	3.7878
H13	2.1913	2.4875	5.9315	6.4970	4.1424	3.5274	2.7960	1.1049	4.4179	3.8511	3.7806	4.3502		2.5913	3.1454	1.7861	3.8123	1.7924
H14	2.1913	2.4875	5.9315	6.4970	4.1424	3.5274	1.1049	2.7960	3.8511	4.4179	4.3502	3.7806	2.5913		1.7861	3.1454	1.7924	3.8123
H15	2.1967	3.0917	4.6274	4.9456	2.8359	2.8793	1.1051	2.7941	2.2676	3.1339	3.8845	3.2351	3.1454	1.7861		2.5870	1.7938	3.8105
H16	2.1967	3.0917	4.6274	4.9456	2.8359	2.8793	2.7941	1.1051	3.1339	2.2676	3.2351	3.8845	1.7861	3.1454	2.5870		3.8105	1.7938
H17	2.1992	2.5264	4.8761	5.5608	3.4167	2.7868	1.1051	3.5132	2.9991	4.1106	3.7878	2.5572	3.8123	1.7924	1.7938	3.8105		4.3687
H18	2.1992	2.5264	4.8761	5.5608	3.4167	2.7868	3.5132	1.1051	4.1106	2.9991	2.5572	3.7878	1.7924	3.8123	3.8105	1.7938	4.3687

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	113.402	C1	C6	H11	108.979
C1	C6	H12	108.979	C1	C7	H14	110.325
C1	C7	H15	110.737	C1	C7	H17	110.931
C1	C8	H13	110.325	C1	C8	H16	110.737
C1	C8	H18	110.931	H2	C1	C6	106.315
H2	C1	C7	107.964	H2	C1	C8	107.964
S3	C5	C6	107.492	S3	C5	H9	107.759
S3	C5	H10	107.759	H4	S3	C5	96.168
C5	C6	H11	108.823	C5	C6	H12	108.823
C6	C1	C7	111.816	C6	C1	C8	111.816
C6	C5	H9	111.544	C6	C5	H10	111.544
C7	C1	C8	110.718	H9	C5	H10	110.546
H11	C6	H12	107.682	H13	C8	H16	107.843
H13	C8	H18	108.397	H14	C7	H15	107.843
H14	C7	H17	108.397	H15	C7	H17	108.512
H16	C8	H18	108.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.265
2	H	0.214
3	S	-0.009
4	H	0.085
5	C	-0.634
6	C	-0.377
7	C	-0.574
8	C	-0.574
9	H	0.244
10	H	0.244
11	H	0.220
12	H	0.220
13	H	0.203
14	H	0.203
15	H	0.198
16	H	0.198
17	H	0.202
18	H	0.202

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

	x	y	z	Total
	0.817	-2.003	0.000	2.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.647	4.311	0.000
y	4.311	-51.178	0.000
z	0.000	0.000	-48.922

Traceless
	x	y	z
x	4.403	4.311	0.000
y	4.311	-3.893	0.000
z	0.000	0.000	-0.510

Polar
3z²-r²	-1.020
x²-y²	5.531
xy	4.311
xz	0.000
yz	0.000

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

	x	y	z
x	12.006	-1.505	0.000
y	-1.505	9.682	0.000
z	0.000	0.000	8.311

<r²> (average value of r²) Å²

<r²>	316.350
(<r²>)^1/2	17.786

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

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

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