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	hartrees
Energy at 0K	-594.607707
Energy at 298.15K	-594.617682
Nuclear repulsion energy	285.554055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3123	16.50
2	A	3173	3041	3.20
3	A	3154	3023	17.93
4	A	3141	3010	21.12
5	A	3060	2933	24.42
6	A	3053	2926	26.97
7	A	3029	2903	26.76
8	A	1738	1666	21.42
9	A	1513	1450	2.57
10	A	1496	1434	3.22
11	A	1470	1409	11.51
12	A	1453	1392	5.48
13	A	1418	1359	3.60
14	A	1332	1277	3.27
15	A	1323	1268	7.77
16	A	1286	1233	39.15
17	A	1092	1047	4.39
18	A	1071	1026	2.25
19	A	1006	964	4.80
20	A	947	908	2.69
21	A	764	732	3.78
22	A	702	673	0.93
23	A	502	482	0.23
24	A	333	319	0.85
25	A	239	229	0.15
26	A	121	116	0.25
27	A	3150	3019	24.06
28	A	3104	2975	8.33
29	A	3069	2941	16.02
30	A	1501	1438	8.17
31	A	1271	1218	0.03
32	A	1180	1131	1.21
33	A	1053	1010	0.05
34	A	1021	979	12.80
35	A	942	902	38.43
36	A	919	881	2.10
37	A	794	761	5.16
38	A	548	525	12.06
39	A	248	237	0.09
40	A	141	135	0.80
41	A	62	59	0.15
42	A	21	20	1.89

Atom	x (Å)	y (Å)	z (Å)
H1	-3.804	-1.228	0.000
H2	-2.680	0.242	0.000
C3	-2.790	-0.839	0.000
H4	-1.912	-2.737	0.000
C5	-1.742	-1.660	0.000
H6	0.197	-1.715	0.881
H7	0.197	-1.715	-0.881
C8	-0.292	-1.278	0.000
S9	0.000	0.522	0.000
H10	2.178	-0.033	0.886
H11	2.178	-0.033	-0.886
C12	1.825	0.506	0.000
H13	3.452	1.927	0.000
H14	2.022	2.481	-0.886
H15	2.022	2.481	0.886
C16	2.357	1.933	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8502	1.0857	2.4199	2.1065	4.1258	4.1258	3.5121	4.1872	6.1641	6.1641	5.8904	7.9123	6.9633	6.9633	6.9252
H2	1.8502		1.0865	3.0761	2.1201	3.5897	3.5897	2.8306	2.6950	4.9462	4.9462	4.5134	6.3597	5.2833	5.2833	5.3142
C3	1.0857	1.0865		2.0911	1.3310	3.2355	3.2355	2.5364	3.1046	5.1107	5.1107	4.8078	6.8278	5.9135	5.9135	5.8470
H4	2.4199	3.0761	2.0911		1.0907	2.5035	2.5035	2.1800	3.7782	4.9821	4.9821	4.9482	7.1080	6.5947	6.5947	6.3276
C5	2.1065	2.1201	1.3310	1.0907		2.1307	2.1307	1.4993	2.7917	4.3355	4.3355	4.1734	6.3121	5.6656	5.6656	5.4511
H6	4.1258	3.5897	3.2355	2.5035	2.1307		1.7619	1.0986	2.4126	2.5986	3.1426	2.8919	4.9637	4.9054	4.5763	4.3309
H7	4.1258	3.5897	3.2355	2.5035	2.1307	1.7619		1.0986	2.4126	3.1426	2.5986	2.8919	4.9637	4.5763	4.9054	4.3309
C8	3.5121	2.8306	2.5364	2.1800	1.4993	1.0986	1.0986		1.8233	2.9044	2.9044	2.7689	4.9286	4.5023	4.5023	4.1632
S9	4.1872	2.6950	3.1046	3.7782	2.7917	2.4126	2.4126	1.8233		2.4161	2.4161	1.8254	3.7270	2.9516	2.9516	2.7477
H10	6.1641	4.9462	5.1107	4.9821	4.3355	2.5986	3.1426	2.9044	2.4161		1.7725	1.0959	2.5005	3.0801	2.5195	2.1647
H11	6.1641	4.9462	5.1107	4.9821	4.3355	3.1426	2.5986	2.9044	2.4161	1.7725		1.0959	2.5005	2.5195	3.0801	2.1647
C12	5.8904	4.5134	4.8078	4.9482	4.1734	2.8919	2.8919	2.7689	1.8254	1.0959	1.0959		2.1598	2.1734	2.1734	1.5231
H13	7.9123	6.3597	6.8278	7.1080	6.3121	4.9637	4.9637	4.9286	3.7270	2.5005	2.5005	2.1598		1.7708	1.7708	1.0946
H14	6.9633	5.2833	5.9135	6.5947	5.6656	4.9054	4.5763	4.5023	2.9516	3.0801	2.5195	2.1734	1.7708		1.7712	1.0940
H15	6.9633	5.2833	5.9135	6.5947	5.6656	4.5763	4.9054	4.5023	2.9516	2.5195	3.0801	2.1734	1.7708	1.7712		1.0940
C16	6.9252	5.3142	5.8470	6.3276	5.4511	4.3309	4.3309	4.1632	2.7477	2.1647	2.1647	1.5231	1.0946	1.0940	1.0940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.803	H1	C3	C5	120.963
H2	C3	C5	122.234	C3	C5	H4	119.086
C3	C5	C8	127.210	H4	C5	C8	113.704
C5	C8	H6	109.228	C5	C8	H7	109.228
C5	C8	S9	113.968	H6	C8	H7	106.619
H6	C8	S9	108.770	H7	C8	S9	108.770
C8	S9	C12	98.730	S9	C12	H10	109.027
S9	C12	H11	109.027	S9	C12	C16	109.957
H10	C12	H11	107.928	H10	C12	C16	110.427
H11	C12	C16	110.427	C12	C16	H13	110.120
C12	C16	H14	111.232	C12	C16	H15	111.232
H13	C16	H14	108.019	H13	C16	H15	108.019
H14	C16	H15	108.096

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	0.124
2	H	0.148
3	C	-0.287
4	H	0.125
5	C	-0.069
6	H	0.163
7	H	0.163
8	C	-0.430
9	S	0.112
10	H	0.154
11	H	0.154
12	C	-0.390
13	H	0.138
14	H	0.150
15	H	0.150
16	C	-0.405

	x	y	z	Total
	1.408	-1.208	0.000	1.855
CHELPG
AIM
ESP

<r²>	295.608
(<r²>)^1/2	17.193

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)