CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-592.927874
Energy at 298.15K	-592.940487
Nuclear repulsion energy	289.982715

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3067	4.73
2	A'	3113	3004	34.35
3	A'	3079	2971	8.75
4	A'	3077	2969	40.98
5	A'	3056	2949	19.48
6	A'	3047	2940	20.16
7	A'	3042	2935	9.98
8	A'	1573	1518	7.55
9	A'	1560	1506	2.51
10	A'	1550	1496	0.23
11	A'	1544	1490	7.88
12	A'	1534	1480	9.17
13	A'	1466	1415	3.53
14	A'	1403	1353	2.01
15	A'	1393	1344	3.90
16	A'	1367	1319	10.28
17	A'	1284	1239	20.84
18	A'	1139	1099	6.86
19	A'	1047	1011	3.54
20	A'	1016	980	6.40
21	A'	988	953	2.69
22	A'	907	875	0.94
23	A'	703	679	7.07
24	A'	648	625	2.61
25	A'	421	407	0.66
26	A'	308	297	1.08
27	A'	223	215	0.02
28	A'	112	108	1.21
29	A"	3167	3056	11.10
30	A"	3138	3028	38.49
31	A"	3115	3005	41.44
32	A"	3094	2985	1.89
33	A"	3067	2960	2.00
34	A"	1569	1514	8.46
35	A"	1538	1484	12.59
36	A"	1372	1324	0.09
37	A"	1350	1302	0.24
38	A"	1264	1220	0.31
39	A"	1106	1067	0.01
40	A"	984	949	6.96
41	A"	949	916	0.64
42	A"	815	786	0.01
43	A"	761	734	7.10
44	A"	253	244	0.02
45	A"	160	154	0.55
46	A"	131	126	0.00
47	A"	94	91	0.93
48	A"	53	51	0.73

Unscaled Zero Point Vibrational Energy (zpe) 35877.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34618.6 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 B3LYP/3-21G

A	B	C
0.34647	0.03054	0.02883

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-3.051	-1.900	0.000
C2	-2.286	-0.559	0.000
C3	2.483	2.036	0.000
S4	1.879	0.234	0.000
C5	0.000	0.567	0.000
C6	-0.753	-0.770	0.000
H7	3.573	1.992	0.000
H8	-4.133	-1.734	0.000
H9	-2.794	-2.490	0.888
H10	-2.794	-2.490	-0.888
H11	-2.569	0.027	0.884
H12	-2.569	0.027	-0.884
H13	2.128	2.543	0.899
H14	2.128	2.543	-0.899
H15	-0.466	-1.350	-0.885
H16	-0.466	-1.350	0.885
H17	-0.236	1.150	-0.894
H18	-0.236	1.150	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5440	6.7906	5.3719	3.9233	2.5601	7.6821	1.0955	1.0962	1.0962	2.1741	2.1741	6.8826	6.8826	2.7872	2.7872	4.2459	4.2459
C2	1.5440		5.4288	4.2397	2.5478	1.5467	6.3894	2.1899	2.1848	2.1848	1.0978	1.0978	5.4692	5.4692	2.1732	2.1732	2.8147	2.8147
C3	6.7906	5.4288		1.9007	2.8850	4.2835	1.0907	7.6151	7.0078	7.0078	5.5079	5.5079	1.0912	1.0912	4.5766	4.5766	2.9959	2.9959
S4	5.3719	4.2397	1.9007		1.9087	2.8176	2.4409	6.3266	5.4809	5.4809	4.5398	4.5398	2.4904	2.4904	2.9651	2.9651	2.4727	2.4727
C5	3.9233	2.5478	2.8850	1.9087		1.5348	3.8463	4.7307	4.2349	4.2349	2.7698	2.7698	3.0402	3.0402	2.1626	2.1626	1.0934	1.0934
C6	2.5601	1.5467	4.2835	2.8176	1.5348		5.1326	3.5148	2.8119	2.8119	2.1709	2.1709	4.4821	4.4821	1.0969	1.0969	2.1810	2.1810
H7	7.6821	6.3894	1.0907	2.4409	3.8463	5.1326		8.5595	7.8358	7.8358	6.5084	6.5084	1.7882	1.7882	5.3162	5.3162	4.0016	4.0016
H8	1.0955	2.1899	7.6151	6.3266	4.7307	3.5148	8.5595		1.7760	1.7760	2.5162	2.5162	7.6362	7.6362	3.7926	3.7926	4.9306	4.9306
H9	1.0962	2.1848	7.0078	5.4809	4.2349	2.8119	7.8358	1.7760		1.7755	2.5264	3.0859	7.0393	7.2625	3.1403	2.5917	4.7923	4.4487
H10	1.0962	2.1848	7.0078	5.4809	4.2349	2.8119	7.8358	1.7760	1.7755		3.0859	2.5264	7.2625	7.0393	2.5917	3.1403	4.4487	4.7923
H11	2.1741	1.0978	5.5079	4.5398	2.7698	2.1709	6.5084	2.5162	2.5264	3.0859		1.7685	5.3286	5.6190	3.0743	2.5139	3.1412	2.5893
H12	2.1741	1.0978	5.5079	4.5398	2.7698	2.1709	6.5084	2.5162	3.0859	2.5264	1.7685		5.6190	5.3286	2.5139	3.0743	2.5893	3.1412
H13	6.8826	5.4692	1.0912	2.4904	3.0402	4.4821	1.7882	7.6362	7.0393	7.2625	5.3286	5.6190		1.7979	5.0070	4.6783	3.2778	2.7439
H14	6.8826	5.4692	1.0912	2.4904	3.0402	4.4821	1.7882	7.6362	7.2625	7.0393	5.6190	5.3286	1.7979		4.6783	5.0070	2.7439	3.2778
H15	2.7872	2.1732	4.5766	2.9651	2.1626	1.0969	5.3162	3.7926	3.1403	2.5917	3.0743	2.5139	5.0070	4.6783		1.7708	2.5114	3.0780
H16	2.7872	2.1732	4.5766	2.9651	2.1626	1.0969	5.3162	3.7926	2.5917	3.1403	2.5139	3.0743	4.6783	5.0070	1.7708		3.0780	2.5114
H17	4.2459	2.8147	2.9959	2.4727	1.0934	2.1810	4.0016	4.9306	4.7923	4.4487	3.1412	2.5893	3.2778	2.7439	2.5114	3.0780		1.7883
H18	4.2459	2.8147	2.9959	2.4727	1.0934	2.1810	4.0016	4.9306	4.4487	4.7923	2.5893	3.1412	2.7439	3.2778	3.0780	2.5114	1.7883

picture of Butane, 1-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.849	C1	C2	H11	109.613
C1	C2	H12	109.613	C2	C1	H8	110.989
C2	C1	H9	110.543	C2	C1	H10	110.543
C2	C6	C5	111.539	C2	C6	H15	109.397
C2	C6	H16	109.397	C3	S4	C5	98.459
S4	C3	H7	106.193	S4	C3	H13	109.712
S4	C3	H14	109.712	S4	C5	C6	109.338
S4	C5	H17	107.795	S4	C5	H18	107.795
C5	C6	H15	109.391	C5	C6	H16	109.391
C6	C2	H11	109.172	C6	C2	H12	109.172
C6	C5	H17	111.044	C6	C5	H18	111.044
H7	C3	H13	110.083	H7	C3	H14	110.083
H8	C1	H9	108.255	H8	C1	H10	108.255
H9	C1	H10	108.160	H11	C2	H12	107.313
H13	C3	H14	110.946	H15	C6	H16	107.643
H17	C5	H18	109.713

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.551	-0.234
2	C	-0.375	0.044
3	C	-0.792	-0.361
4	S	0.224	-0.212
5	C	-0.596	-0.368
6	C	-0.369	-0.064
7	H	0.231	0.178
8	H	0.188	0.070
9	H	0.189	0.059
10	H	0.189	0.059
11	H	0.188	0.010
12	H	0.188	0.010
13	H	0.220	0.136
14	H	0.220	0.136
15	H	0.205	0.085
16	H	0.205	0.085
17	H	0.218	0.183
18	H	0.218	0.183

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

	x	y	z	Total
	-1.296	1.421	0.000	1.923
CHELPG
AIM
ESP	-1.223	1.449	0.000	1.896

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.917	3.818	0.000
y	3.818	-44.711	0.000
z	0.000	0.000	-48.242

Traceless
	x	y	z
x	-1.440	3.818	0.000
y	3.818	3.368	0.000
z	0.000	0.000	-1.928

Polar
3z²-r²	-3.856
x²-y²	-3.206
xy	3.818
xz	0.000
yz	0.000

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

	x	y	z
x	12.566	1.997	0.000
y	1.997	10.272	0.000
z	0.000	0.000	7.694

<r²> (average value of r²) Å²

<r²>	382.962
(<r²>)^1/2	19.569

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)

using model chemistry: B3LYP/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 (Butane, 1-(methylthio)-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)