CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-595.780653
Energy at 298.15K	-595.793268
Nuclear repulsion energy	292.392465

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3061	6.21
2	A'	3149	3003	38.19
3	A'	3088	2945	20.09
4	A'	3082	2939	47.20
5	A'	3062	2921	30.06
6	A'	3059	2918	24.98
7	A'	3047	2906	16.16
8	A'	1553	1481	9.22
9	A'	1541	1469	1.95
10	A'	1535	1464	0.74
11	A'	1525	1455	1.03
12	A'	1519	1449	16.65
13	A'	1458	1391	4.21
14	A'	1411	1345	3.22
15	A'	1400	1335	2.54
16	A'	1363	1299	9.89
17	A'	1284	1225	16.12
18	A'	1150	1097	5.22
19	A'	1102	1051	1.41
20	A'	1060	1011	2.14
21	A'	1008	961	10.18
22	A'	924	881	2.01
23	A'	740	705	5.35
24	A'	694	662	1.88
25	A'	417	398	0.63
26	A'	310	296	1.16
27	A'	224	213	0.00
28	A'	110	105	1.37
29	A"	3190	3042	13.42
30	A"	3150	3004	72.27
31	A"	3143	2998	19.80
32	A"	3112	2967	11.10
33	A"	3083	2940	4.65
34	A"	1542	1471	9.71
35	A"	1514	1444	14.61
36	A"	1347	1285	0.23
37	A"	1328	1266	0.25
38	A"	1258	1200	0.23
39	A"	1099	1048	0.33
40	A"	1000	954	6.66
41	A"	950	906	1.24
42	A"	818	780	0.02
43	A"	763	727	6.75
44	A"	243	232	0.02
45	A"	157	149	0.65
46	A"	125	119	0.00
47	A"	90	86	0.98
48	A"	53	50	0.83

Unscaled Zero Point Vibrational Energy (zpe) 35992.4 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 34326.0 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

A	B	C
0.35505	0.03102	0.02931

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.995	-1.940	0.000
C2	-2.252	-0.605	0.000
C3	2.416	2.058	0.000
S4	1.860	0.276	0.000
C5	0.000	0.556	0.000
C6	-0.729	-0.780	0.000
H7	3.505	2.047	0.000
H8	-4.079	-1.793	0.000
H9	-2.738	-2.533	0.884
H10	-2.738	-2.533	-0.884
H11	-2.548	-0.018	0.879
H12	-2.548	-0.018	-0.879
H13	2.059	2.569	0.895
H14	2.059	2.569	-0.895
H15	-0.428	-1.362	-0.880
H16	-0.428	-1.362	0.880
H17	-0.254	1.141	-0.889
H18	-0.254	1.141	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5282	6.7285	5.3368	3.8994	2.5458	7.6263	1.0937	1.0949	1.0949	2.1606	2.1606	6.8324	6.8324	2.7748	2.7748	4.2185	4.2185
C2	1.5282		5.3744	4.2049	2.5338	1.5326	6.3389	2.1796	2.1757	2.1757	1.0977	1.0977	5.4277	5.4277	2.1616	2.1616	2.7979	2.7979
C3	6.7285	5.3744		1.8675	2.8450	4.2368	1.0894	7.5514	6.9586	6.9586	5.4523	5.4523	1.0906	1.0906	4.5343	4.5343	2.9604	2.9604
S4	5.3368	4.2049	1.8675		1.8808	2.7960	2.4180	6.2889	5.4594	5.4594	4.5043	4.5043	2.4701	2.4701	2.9476	2.9476	2.4512	2.4512
C5	3.8994	2.5338	2.8450	1.8808		1.5225	3.8093	4.7075	4.2213	4.2213	2.7560	2.7560	3.0152	3.0152	2.1531	2.1531	1.0940	1.0940
C6	2.5458	1.5326	4.2368	2.7960	1.5225		5.0918	3.4997	2.8084	2.8084	2.1592	2.1592	4.4489	4.4489	1.0967	1.0967	2.1693	2.1693
H7	7.6263	6.3389	1.0894	2.4180	3.8093	5.0918		8.5015	7.7933	7.7933	6.4563	6.4563	1.7794	1.7794	5.2789	5.2789	3.9685	3.9685
H8	1.0937	2.1796	7.5514	6.2889	4.7075	3.4997	8.5015		1.7685	1.7685	2.5037	2.5037	7.5834	7.5834	3.7803	3.7803	4.9018	4.9018
H9	1.0949	2.1757	6.9586	5.4594	4.2213	2.8084	7.7933	1.7685		1.7677	2.5224	3.0771	7.0028	7.2251	3.1331	2.5896	4.7755	4.4343
H10	1.0949	2.1757	6.9586	5.4594	4.2213	2.8084	7.7933	1.7685	1.7677		3.0771	2.5224	7.2251	7.0028	2.5896	3.1331	4.4343	4.7755
H11	2.1606	1.0977	5.4523	4.5043	2.7560	2.1592	6.4563	2.5037	2.5224	3.0771		1.7571	5.2838	5.5734	3.0649	2.5104	3.1190	2.5698
H12	2.1606	1.0977	5.4523	4.5043	2.7560	2.1592	6.4563	2.5037	3.0771	2.5224	1.7571		5.5734	5.2838	2.5104	3.0649	2.5698	3.1190
H13	6.8324	5.4277	1.0906	2.4701	3.0152	4.4489	1.7794	7.5834	7.0028	7.2251	5.2838	5.5734		1.7896	4.9786	4.6516	3.2517	2.7188
H14	6.8324	5.4277	1.0906	2.4701	3.0152	4.4489	1.7794	7.5834	7.2251	7.0028	5.5734	5.2838	1.7896		4.6516	4.9786	2.7188	3.2517
H15	2.7748	2.1616	4.5343	2.9476	2.1531	1.0967	5.2789	3.7803	3.1331	2.5896	3.0649	2.5104	4.9786	4.6516		1.7594	2.5085	3.0694
H16	2.7748	2.1616	4.5343	2.9476	2.1531	1.0967	5.2789	3.7803	2.5896	3.1331	2.5104	3.0649	4.6516	4.9786	1.7594		3.0694	2.5085
H17	4.2185	2.7979	2.9604	2.4512	1.0940	2.1693	3.9685	4.9018	4.7755	4.4343	3.1190	2.5698	3.2517	2.7188	2.5085	3.0694		1.7780
H18	4.2185	2.7979	2.9604	2.4512	1.0940	2.1693	3.9685	4.9018	4.4343	4.7755	2.5698	3.1190	2.7188	3.2517	3.0694	2.5085	1.7780

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	112.555	C1	C2	H11	109.647
C1	C2	H12	109.647	C2	C1	H8	111.393
C2	C1	H9	111.004	C2	C1	H10	111.004
C2	C6	C5	112.066	C2	C6	H15	109.477
C2	C6	H16	109.477	C3	S4	C5	98.753
S4	C3	H7	106.746	S4	C3	H13	110.464
S4	C3	H14	110.464	S4	C5	C6	110.040
S4	C5	H17	108.042	S4	C5	H18	108.042
C5	C6	H15	109.505	C5	C6	H16	109.505
C6	C2	H11	109.235	C6	C2	H12	109.235
C6	C5	H17	110.952	C6	C5	H18	110.952
H7	C3	H13	109.418	H7	C3	H14	109.418
H8	C1	H9	107.812	H8	C1	H10	107.812
H9	C1	H10	107.651	H11	C2	H12	106.328
H13	C3	H14	110.256	H15	C6	H16	106.661
H17	C5	H18	108.713

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.456
2	C	-0.291
3	C	-0.687
4	S	0.209
5	C	-0.531
6	C	-0.282
7	H	0.198
8	H	0.153
9	H	0.154
10	H	0.154
11	H	0.150
12	H	0.150
13	H	0.189
14	H	0.189
15	H	0.168
16	H	0.168
17	H	0.183
18	H	0.183

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

	x	y	z	Total
	-1.324	1.482	0.000	1.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.618	3.975	0.000
y	3.975	-44.040	0.000
z	0.000	0.000	-47.896

Traceless
	x	y	z
x	-1.650	3.975	0.000
y	3.975	3.717	0.000
z	0.000	0.000	-2.066

Polar
3z²-r²	-4.133
x²-y²	-3.578
xy	3.975
xz	0.000
yz	0.000

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

	x	y	z
x	12.624	1.882	0.000
y	1.882	10.630	0.000
z	0.000	0.000	8.279

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

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