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	hartrees
Energy at 0K	-594.523743
Energy at 298.15K	-594.533672
Nuclear repulsion energy	281.621496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3136	22.12
2	A	3186	3052	4.64
3	A	3154	3021	20.89
4	A	3143	3010	24.95
5	A	3079	2949	22.43
6	A	3060	2930	27.18
7	A	3052	2923	25.67
8	A	1742	1668	18.66
9	A	1547	1481	5.73
10	A	1528	1464	3.43
11	A	1507	1444	14.22
12	A	1489	1426	5.92
13	A	1460	1398	9.26
14	A	1363	1306	3.48
15	A	1345	1288	10.22
16	A	1303	1247	35.83
17	A	1117	1070	5.51
18	A	1099	1053	0.97
19	A	1027	984	9.33
20	A	961	920	3.37
21	A	736	704	5.60
22	A	658	630	3.57
23	A	501	480	0.38
24	A	329	315	1.51
25	A	238	228	0.22
26	A	118	113	0.36
27	A	3162	3028	35.27
28	A	3133	3001	1.90
29	A	3100	2969	16.41
30	A	1535	1470	11.15
31	A	1295	1240	0.12
32	A	1203	1152	0.87
33	A	1070	1025	0.01
34	A	1035	991	11.75
35	A	987	945	62.65
36	A	936	897	0.77
37	A	818	783	7.37
38	A	565	541	16.02
39	A	242	231	0.08
40	A	124	119	1.00
41	A	51	49	0.16
42	A	13	13	2.16

Atom	x (Å)	y (Å)	z (Å)
H1	-3.863	-1.135	0.000
H2	-2.694	0.295	0.000
C3	-2.837	-0.782	0.000
H4	-2.013	-2.711	0.000
C5	-1.812	-1.638	0.000
H6	0.135	-1.736	0.885
H7	0.135	-1.736	-0.885
C8	-0.350	-1.305	0.000
S9	0.000	0.548	0.000
H10	2.202	-0.088	0.890
H11	2.202	-0.088	-0.890
C12	1.886	0.466	0.000
H13	3.552	1.841	0.000
H14	2.136	2.435	-0.886
H15	2.136	2.435	0.886
C16	2.457	1.878	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8465	1.0855	2.4304	2.1122	4.1390	4.1390	3.5173	4.2137	6.2191	6.2191	5.9678	7.9902	7.0367	7.0367	7.0011
H2	1.8465		1.0858	3.0816	2.1245	3.5930	3.5930	2.8376	2.7058	4.9912	4.9912	4.5833	6.4348	5.3567	5.3567	5.3885
C3	1.0855	1.0858		2.0975	1.3355	3.2443	3.2443	2.5410	3.1329	5.1638	5.1638	4.8848	6.9063	5.9882	5.9882	5.9240
H4	2.4304	3.0816	2.0975		1.0915	2.5199	2.5199	2.1779	3.8307	5.0439	5.0439	5.0294	7.1897	6.6691	6.6691	6.4060
C5	2.1122	2.1245	1.3355	1.0915		2.1410	2.1410	1.4994	2.8395	4.3941	4.3941	4.2545	6.3935	5.7409	5.7409	5.5302
H6	4.1390	3.5930	3.2443	2.5199	2.1410		1.7706	1.0977	2.4533	2.6435	3.1843	2.9489	5.0252	4.9533	4.6255	4.3854
H7	4.1390	3.5930	3.2443	2.5199	2.1410	1.7706		1.0977	2.4533	3.1843	2.6435	2.9489	5.0252	4.6255	4.9533	4.3854
C8	3.5173	2.8376	2.5410	2.1779	1.4994	1.0977	1.0977		1.8857	2.9642	2.9642	2.8521	5.0122	4.5769	4.5769	4.2434
S9	4.2137	2.7058	3.1329	3.8307	2.8395	2.4533	2.4533	1.8857		2.4592	2.4592	1.8880	3.7803	2.9845	2.9845	2.7935
H10	6.2191	4.9912	5.1638	5.0439	4.3941	2.6435	3.1843	2.9642	2.4592		1.7801	1.0949	2.5170	3.0862	2.5236	2.1730
H11	6.2191	4.9912	5.1638	5.0439	4.3941	3.1843	2.6435	2.9642	2.4592	1.7801		1.0949	2.5170	2.5236	3.0862	2.1730
C12	5.9678	4.5833	4.8848	5.0294	4.2545	2.9489	2.9489	2.8521	1.8880	1.0949	1.0949		2.1604	2.1738	2.1738	1.5232
H13	7.9902	6.4348	6.9063	7.1897	6.3935	5.0252	5.0252	5.0122	3.7803	2.5170	2.5170	2.1604		1.7732	1.7732	1.0963
H14	7.0367	5.3567	5.9882	6.6691	5.7409	4.9533	4.6255	4.5769	2.9845	3.0862	2.5236	2.1738	1.7732		1.7730	1.0948
H15	7.0367	5.3567	5.9882	6.6691	5.7409	4.6255	4.9533	4.5769	2.9845	2.5236	3.0862	2.1738	1.7732	1.7730		1.0948
C16	7.0011	5.3885	5.9240	6.4060	5.5302	4.3854	4.3854	4.2434	2.7935	2.1730	2.1730	1.5232	1.0963	1.0948	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.525	H1	C3	C5	121.146
H2	C3	C5	122.329	C3	C5	H4	119.252
C3	C5	C8	127.269	H4	C5	C8	113.479
C5	C8	H6	110.092	C5	C8	H7	110.092
C5	C8	S9	113.543	H6	C8	H7	107.516
H6	C8	S9	107.690	H7	C8	S9	107.690
C8	S9	C12	98.185	S9	C12	H10	108.098
S9	C12	H11	108.098	S9	C12	C16	109.489
H10	C12	H11	108.764	H10	C12	C16	111.146
H11	C12	C16	111.146	C12	C16	H13	110.060
C12	C16	H14	111.208	C12	C16	H15	111.208
H13	C16	H14	108.054	H13	C16	H15	108.054
H14	C16	H15	108.140

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)

using model chemistry: B3PW91/6-31G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.152
2	H	0.183
3	C	-0.340
4	H	0.161
5	C	-0.076
6	H	0.201
7	H	0.201
8	C	-0.608
9	S	0.230
10	H	0.191
11	H	0.191
12	C	-0.536
13	H	0.170
14	H	0.183
15	H	0.183
16	C	-0.483

	x	y	z	Total
	1.530	-1.442	0.000	2.103
CHELPG
AIM
ESP

<r²>	303.402
(<r²>)^1/2	17.418

All results from a given calculation for C5H10S (3-Ethylthio-1-propene)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)