CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.875295
Energy at 298.15K	-595.887906
Nuclear repulsion energy	294.891853

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3040	7.16
2	A'	3119	3009	36.08
3	A'	3041	2934	62.74
4	A'	3037	2929	54.35
5	A'	3035	2928	20.62
6	A'	3031	2923	8.54
7	A'	3027	2920	6.08
8	A'	1482	1430	6.84
9	A'	1469	1417	0.49
10	A'	1464	1412	1.20
11	A'	1454	1403	1.10
12	A'	1441	1390	10.28
13	A'	1391	1341	3.11
14	A'	1378	1330	3.11
15	A'	1323	1276	1.64
16	A'	1308	1262	6.06
17	A'	1224	1181	15.23
18	A'	1120	1080	1.61
19	A'	1080	1042	0.71
20	A'	1043	1006	0.19
21	A'	963	929	4.75
22	A'	901	869	0.87
23	A'	772	745	2.59
24	A'	724	698	2.05
25	A'	418	403	0.42
26	A'	313	302	0.51
27	A'	233	225	0.01
28	A'	115	111	0.89
29	A"	3127	3016	8.54
30	A"	3113	3003	62.66
31	A"	3097	2988	30.97
32	A"	3076	2967	1.37
33	A"	3059	2950	2.91
34	A"	1470	1418	7.43
35	A"	1431	1381	7.44
36	A"	1313	1267	0.40
37	A"	1288	1242	0.20
38	A"	1210	1168	0.15
39	A"	1060	1022	0.32
40	A"	951	918	2.74
41	A"	912	880	0.42
42	A"	783	756	0.00
43	A"	728	703	3.98
44	A"	243	234	0.03
45	A"	167	162	0.52
46	A"	123	119	0.03
47	A"	86	83	0.69
48	A"	54	52	0.77

Unscaled Zero Point Vibrational Energy (zpe) 35174.5 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 33929.3 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 B3PW91/aug-cc-pVDZ

A	B	C
0.36773	0.03148	0.02981

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.895	-2.061	0.000
C2	-2.205	-0.699	0.000
C3	2.310	2.118	0.000
S4	1.818	0.368	0.000
C5	0.000	0.560	0.000
C6	-0.680	-0.804	0.000
H7	3.407	2.143	0.000
H8	-3.988	-1.954	0.000
H9	-2.616	-2.647	0.887
H10	-2.616	-2.647	-0.887
H11	-2.530	-0.122	0.881
H12	-2.530	-0.122	-0.881
H13	1.944	2.632	0.899
H14	1.944	2.632	-0.899
H15	-0.350	-1.375	-0.882
H16	-0.350	-1.375	0.882
H17	-0.294	1.135	-0.891
H18	-0.294	1.135	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5260	6.6742	5.3014	3.9047	2.5466	7.5746	1.0987	1.0999	1.0999	2.1598	2.1598	6.8002	6.8002	2.7792	2.7792	4.2156	4.2156
C2	1.5260		5.3218	4.1623	2.5394	1.5292	6.2905	2.1802	2.1799	2.1799	1.1019	1.1019	5.3966	5.3966	2.1627	2.1627	2.7951	2.7951
C3	6.6742	5.3218		1.8179	2.7860	4.1802	1.0969	7.4996	6.9107	6.9107	5.4059	5.4059	1.0983	1.0983	4.4779	4.4779	2.9220	2.9220
S4	5.3014	4.1623	1.8179		1.8282	2.7588	2.3823	6.2531	5.4349	5.4349	4.4638	4.4638	2.4394	2.4394	2.9179	2.9179	2.4172	2.4172
C5	3.9047	2.5394	2.7860	1.8282		1.5240	3.7563	4.7144	4.2331	4.2331	2.7649	2.7649	2.9801	2.9801	2.1553	2.1553	1.1004	1.1004
C6	2.5466	1.5292	4.1802	2.7588	1.5240		5.0380	3.5027	2.8169	2.8169	2.1601	2.1601	4.4157	4.4157	1.1013	1.1013	2.1688	2.1688
H7	7.5746	6.2905	1.0969	2.3823	3.7563	5.0380		8.4538	7.7463	7.7463	6.4153	6.4153	1.7846	1.7846	5.2216	5.2216	3.9372	3.9372
H8	1.0987	2.1802	7.4996	6.2531	4.7144	3.5027	8.4538		1.7752	1.7752	2.5010	2.5010	7.5520	7.5520	3.7882	3.7882	4.8975	4.8975
H9	1.0999	2.1799	6.9107	5.4349	4.2331	2.8169	7.7463	1.7752		1.7749	2.5265	3.0838	6.9761	7.2013	3.1441	2.5989	4.7816	4.4386
H10	1.0999	2.1799	6.9107	5.4349	4.2331	2.8169	7.7463	1.7752	1.7749		3.0838	2.5265	7.2013	6.9761	2.5989	3.1441	4.4386	4.7816
H11	2.1598	1.1019	5.4059	4.4638	2.7649	2.1601	6.4153	2.5010	2.5265	3.0838		1.7614	5.2546	5.5478	3.0711	2.5149	3.1182	2.5661
H12	2.1598	1.1019	5.4059	4.4638	2.7649	2.1601	6.4153	2.5010	3.0838	2.5265	1.7614		5.5478	5.2546	2.5149	3.0711	2.5661	3.1182
H13	6.8002	5.3966	1.0983	2.4394	2.9801	4.4157	1.7846	7.5520	6.9761	7.2013	5.2546	5.5478		1.7984	4.9488	4.6171	3.2332	2.6924
H14	6.8002	5.3966	1.0983	2.4394	2.9801	4.4157	1.7846	7.5520	7.2013	6.9761	5.5478	5.2546	1.7984		4.6171	4.9488	2.6924	3.2332
H15	2.7792	2.1627	4.4779	2.9179	2.1553	1.1013	5.2216	3.7882	3.1441	2.5989	3.0711	2.5149	4.9488	4.6171		1.7641	2.5110	3.0738
H16	2.7792	2.1627	4.4779	2.9179	2.1553	1.1013	5.2216	3.7882	2.5989	3.1441	2.5149	3.0711	4.6171	4.9488	1.7641		3.0738	2.5110
H17	4.2156	2.7951	2.9220	2.4172	1.1004	2.1688	3.9372	4.8975	4.7816	4.4386	3.1182	2.5661	3.2332	2.6924	2.5110	3.0738		1.7817
H18	4.2156	2.7951	2.9220	2.4172	1.1004	2.1688	3.9372	4.8975	4.4386	4.7816	2.5661	3.1182	2.6924	3.2332	3.0738	2.5110	1.7817

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	112.924	C1	C2	H11	109.489
C1	C2	H12	109.489	C2	C1	H8	111.296
C2	C1	H9	111.198	C2	C1	H10	111.198
C2	C6	C5	112.548	C2	C6	H15	109.530
C2	C6	H16	109.530	C3	S4	C5	99.656
S4	C3	H7	107.026	S4	C3	H13	111.130
S4	C3	H14	111.130	S4	C5	C6	110.437
S4	C5	H17	108.699	S4	C5	H18	108.699
C5	C6	H15	109.304	C5	C6	H16	109.304
C6	C2	H11	109.294	C6	C2	H12	109.294
C6	C5	H17	110.417	C6	C5	H18	110.417
H7	C3	H13	108.774	H7	C3	H14	108.774
H8	C1	H9	107.694	H8	C1	H10	107.694
H9	C1	H10	107.579	H11	C2	H12	106.122
H13	C3	H14	109.907	H15	C6	H16	106.439
H17	C5	H18	108.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.496
2	C	0.706
3	C	0.342
4	S	0.284
5	C	0.319
6	C	0.614
7	H	-0.198
8	H	-0.155
9	H	-0.149
10	H	-0.149
11	H	-0.319
12	H	-0.319
13	H	-0.129
14	H	-0.129
15	H	-0.333
16	H	-0.333
17	H	-0.274
18	H	-0.274

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

	x	y	z	Total
	-1.181	1.209	0.000	1.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.110	3.157	0.000
y	3.157	-45.032	0.000
z	0.000	0.000	-48.170

Traceless
	x	y	z
x	-1.509	3.157	0.000
y	3.157	3.108	0.000
z	0.000	0.000	-1.599

Polar
3z²-r²	-3.199
x²-y²	-3.078
xy	3.157
xz	0.000
yz	0.000

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

	x	y	z
x	15.096	2.283	0.000
y	2.283	13.585	0.000
z	0.000	0.000	10.653

<r²> (average value of r²) Å²

<r²>	372.317
(<r²>)^1/2	19.296

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

using model chemistry: B3PW91/aug-cc-pVDZ

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: B3PW91/aug-cc-pVDZ

States and conformations

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