CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-595.872751
Energy at 298.15K	-595.885354
Nuclear repulsion energy	314.523084

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3019	25.18
2	A	3144	3007	21.86
3	A	3129	2993	61.18
4	A	3076	2943	2.83
5	A	3075	2941	26.39
6	A	3064	2931	31.67
7	A	3056	2923	31.99
8	A	1505	1439	6.31
9	A	1502	1437	9.69
10	A	1497	1432	13.59
11	A	1486	1421	1.11
12	A	1414	1352	6.84
13	A	1410	1348	2.39
14	A	1294	1238	25.75
15	A	1290	1234	11.29
16	A	1181	1130	6.58
17	A	1097	1050	21.90
18	A	1053	1007	2.16
19	A	1002	959	4.01
20	A	910	870	1.02
21	A	708	678	0.61
22	A	623	596	2.14
23	A	463	443	1.40
24	A	362	346	0.15
25	A	283	271	0.97
26	A	241	231	0.26
27	A	150	144	0.19
28	A	3155	3018	0.07
29	A	3154	3017	39.78
30	A	3127	2992	2.47
31	A	3122	2987	1.94
32	A	3052	2920	22.20
33	A	1493	1428	7.52
34	A	1487	1422	5.35
35	A	1480	1416	0.98
36	A	1396	1336	12.26
37	A	1327	1269	0.31
38	A	1260	1205	0.02
39	A	1138	1088	1.09
40	A	1044	999	0.03
41	A	954	913	0.10
42	A	926	885	1.18
43	A	793	759	3.45
44	A	318	304	1.57
45	A	246	235	0.02
46	A	217	208	0.01
47	A	65	62	1.56
48	A	22	21	0.72

Unscaled Zero Point Vibrational Energy (zpe) 35473.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 33933.5 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 B1B95/6-31+G**

A	B	C
0.15767	0.05196	0.05064

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.654	0.944	0.000
C2	1.464	-0.003	0.000
C3	-1.382	-1.151	1.264
C4	-1.382	-1.151	-1.264
S5	-0.069	0.978	0.000
C6	-1.382	-0.301	0.000
H7	3.589	0.377	0.000
H8	-2.284	0.322	0.000
H9	-1.394	-0.530	2.161
H10	-1.394	-0.530	-2.161
H11	2.648	1.586	0.884
H12	2.648	1.586	-0.884
H13	1.494	-0.642	-0.886
H14	1.494	-0.642	0.886
H15	-2.263	-1.801	1.281
H16	-2.263	-1.801	-1.281
H17	-0.502	-1.799	1.307
H18	-0.502	-1.799	-1.307

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5216	4.7205	4.7205	2.7234	4.2242	1.0932	4.9776	4.8204	4.8204	1.0926	1.0926	2.1565	2.1565	5.7759	5.7759	4.3814	4.3814
C2	1.5216		3.3190	3.3190	1.8197	2.8615	2.1586	3.7619	3.6218	3.6218	2.1701	2.1701	1.0930	1.0930	4.3318	4.3318	2.9662	2.9662
C3	4.7205	3.3190		2.5282	2.8030	1.5237	5.3519	2.1402	1.0916	3.4813	4.8865	5.3243	3.6266	2.9447	1.0949	2.7705	1.0938	2.7942
C4	4.7205	3.3190	2.5282		2.8030	1.5237	5.3519	2.1402	3.4813	1.0916	5.3243	4.8865	2.9447	3.6266	2.7705	1.0949	2.7942	1.0938
S5	2.7234	1.8197	2.8030	2.8030		1.8330	3.7066	2.3105	2.9497	2.9497	2.9207	2.9207	2.4190	2.4190	3.7656	3.7656	3.0998	3.0998
C6	4.2242	2.8615	1.5237	1.5237	1.8330		5.0168	1.0956	2.1734	2.1734	4.5367	4.5367	3.0284	3.0284	2.1607	2.1607	2.1748	2.1748
H7	1.0932	2.1586	5.3519	5.3519	3.7066	5.0168		5.8730	5.5067	5.5067	1.7692	1.7692	2.4928	2.4928	6.3741	6.3741	4.8142	4.8142
H8	4.9776	3.7619	2.1402	2.1402	2.3105	1.0956	5.8730		2.4873	2.4873	5.1675	5.1675	3.9980	3.9980	2.4792	2.4792	3.0631	3.0631
H9	4.8204	3.6218	1.0916	3.4813	2.9497	2.1734	5.5067	2.4873		4.3225	4.7377	5.4854	4.1999	3.1589	1.7739	3.7709	1.7712	3.8000
H10	4.8204	3.6218	3.4813	1.0916	2.9497	2.1734	5.5067	2.4873	4.3225		5.4854	4.7377	3.1589	4.1999	3.7709	1.7739	3.8000	1.7712
H11	1.0926	2.1701	4.8865	5.3243	2.9207	4.5367	1.7692	5.1675	4.7377	5.4854		1.7683	3.0713	2.5097	5.9790	6.3465	4.6431	5.1169
H12	1.0926	2.1701	5.3243	4.8865	2.9207	4.5367	1.7692	5.1675	5.4854	4.7377	1.7683		2.5097	3.0713	6.3465	5.9790	5.1169	4.6431
H13	2.1565	1.0930	3.6266	2.9447	2.4190	3.0284	2.4928	3.9980	4.1999	3.1589	3.0713	2.5097		1.7723	4.4891	3.9512	3.1829	2.3445
H14	2.1565	1.0930	2.9447	3.6266	2.4190	3.0284	2.4928	3.9980	3.1589	4.1999	2.5097	3.0713	1.7723		3.9512	4.4891	2.3445	3.1829
H15	5.7759	4.3318	1.0949	2.7705	3.7656	2.1607	6.3741	2.4792	1.7739	3.7709	5.9790	6.3465	4.4891	3.9512		2.5617	1.7616	3.1308
H16	5.7759	4.3318	2.7705	1.0949	3.7656	2.1607	6.3741	2.4792	3.7709	1.7739	6.3465	5.9790	3.9512	4.4891	2.5617		3.1308	1.7616
H17	4.3814	2.9662	1.0938	2.7942	3.0998	2.1748	4.8142	3.0631	1.7712	3.8000	4.6431	5.1169	3.1829	2.3445	1.7616	3.1308		2.6149
H18	4.3814	2.9662	2.7942	1.0938	3.0998	2.1748	4.8142	3.0631	3.8000	1.7712	5.1169	4.6431	2.3445	3.1829	3.1308	1.7616	2.6149

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	108.863	C1	C2	H13	110.052
C1	C2	H14	110.052	C2	C1	H7	110.216
C2	C1	H11	111.161	C2	C1	H12	111.161
C2	S5	C6	103.143	C3	C6	C4	112.122
C3	C6	S5	112.920	C3	C6	H8	108.483
C4	C6	S5	112.920	C4	C6	H8	108.483
S5	C2	H13	109.766	S5	C2	H14	109.766
S5	C6	H8	101.172	C6	C3	H9	111.335
C6	C3	H15	110.123	C6	C3	H17	111.315
C6	C4	H10	111.335	C6	C4	H16	110.123
C6	C4	H18	111.315	H7	C1	H11	108.078
H7	C1	H12	108.078	H9	C3	H15	108.446
H9	C3	H17	108.288	H10	C4	H16	108.446
H10	C4	H18	108.288	H11	C1	H12	108.028
H13	C2	H14	108.334	H15	C3	H17	107.193
H16	C4	H18	107.193

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.665
2	C	-0.267
3	C	-0.545
4	C	-0.545
5	S	0.035
6	C	-0.070
7	H	0.164
8	H	0.190
9	H	0.176
10	H	0.176
11	H	0.176
12	H	0.176
13	H	0.182
14	H	0.182
15	H	0.158
16	H	0.158
17	H	0.159
18	H	0.159

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

	x	y	z	Total
	0.128	-1.729	0.000	1.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.067	0.594	0.000
y	0.594	-49.761	0.000
z	0.000	0.000	-48.499

Traceless
	x	y	z
x	6.063	0.594	0.000
y	0.594	-3.978	0.000
z	0.000	0.000	-2.085

Polar
3z²-r²	-4.169
x²-y²	6.694
xy	0.594
xz	0.000
yz	0.000

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

	x	y	z
x	13.542	1.353	0.000
y	1.353	11.401	0.000
z	0.000	0.000	10.770

<r²> (average value of r²) Å²

<r²>	265.309
(<r²>)^1/2	16.288

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

using model chemistry: B1B95/6-31+G**

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 (Propane, 2-(ethylthio)-)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)