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	hartrees
Energy at 0K	-594.241203
Energy at 298.15K	-594.251025
Nuclear repulsion energy	283.883994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3128	19.26
2	A	3100	3049	2.13
3	A	3075	3024	20.17
4	A	3068	3017	20.71
5	A	2993	2943	24.32
6	A	2976	2927	27.97
7	A	2946	2898	28.92
8	A	1687	1659	22.33
9	A	1487	1463	2.48
10	A	1468	1444	3.68
11	A	1443	1420	11.56
12	A	1422	1399	5.20
13	A	1389	1366	3.54
14	A	1300	1278	3.30
15	A	1289	1268	8.17
16	A	1251	1230	45.48
17	A	1067	1049	3.79
18	A	1047	1030	2.09
19	A	984	968	5.38
20	A	926	911	2.70
21	A	737	725	4.73
22	A	677	666	1.20
23	A	489	481	0.20
24	A	325	320	0.83
25	A	234	230	0.19
26	A	120	118	0.28
27	A	3076	3025	23.43
28	A	3021	2972	10.42
29	A	2979	2930	17.57
30	A	1475	1450	8.40
31	A	1240	1219	0.06
32	A	1149	1130	1.32
33	A	1028	1011	0.12
34	A	983	967	13.44
35	A	900	885	6.85
36	A	888	873	31.34
37	A	779	766	5.47
38	A	528	519	11.81
39	A	246	242	0.07
40	A	144	142	0.81
41	A	64	63	0.14
42	A	20	20	1.73

Atom	x (Å)	y (Å)	z (Å)
H1	-3.833	-1.215	0.000
H2	-2.694	0.259	0.000
C3	-2.809	-0.830	0.000
H4	-1.930	-2.746	0.000
C5	-1.757	-1.660	0.000
H6	0.194	-1.724	0.887
H7	0.194	-1.724	-0.887
C8	-0.301	-1.281	0.000
S9	0.000	0.530	0.000
H10	2.187	-0.052	0.894
H11	2.187	-0.052	-0.894
C12	1.837	0.496	0.000
H13	3.485	1.910	0.000
H14	2.048	2.479	-0.893
H15	2.048	2.479	0.893
C16	2.382	1.925	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8637	1.0942	2.4421	2.1239	4.1556	4.1556	3.5334	4.2122	6.1966	6.1966	5.9232	7.9584	7.0029	7.0029	6.9638
H2	1.8637		1.0952	3.1006	2.1361	3.6146	3.6146	2.8464	2.7077	4.9720	4.9720	4.5374	6.3963	5.3116	5.3116	5.3425
C3	1.0942	1.0952		2.1081	1.3408	3.2573	3.2573	2.5491	3.1213	5.1349	5.1349	4.8320	6.8654	5.9449	5.9449	5.8771
H4	2.4421	3.1006	2.1081		1.0995	2.5188	2.5188	2.1908	3.8022	5.0004	5.0004	4.9700	7.1419	6.6275	6.6275	6.3568
C5	2.1239	2.1361	1.3408	1.0995		2.1443	2.1443	1.5044	2.8076	4.3515	4.3515	4.1909	6.3424	5.6927	5.6927	5.4754
H6	4.1556	3.6146	3.2573	2.5188	2.1443		1.7747	1.1084	2.4305	2.6012	3.1524	2.9009	4.9828	4.9270	4.5942	4.3461
H7	4.1556	3.6146	3.2573	2.5188	2.1443	1.7747		1.1084	2.4305	3.1524	2.6012	2.9009	4.9828	4.5942	4.9270	4.3461
C8	3.5334	2.8464	2.5491	2.1908	1.5044	1.1084	1.1084		1.8362	2.9151	2.9151	2.7801	4.9518	4.5228	4.5228	4.1805
S9	4.2122	2.7077	3.1213	3.8022	2.8076	2.4305	2.4305	1.8362		2.4332	2.4332	1.8374	3.7487	2.9649	2.9649	2.7603
H10	6.1966	4.9720	5.1349	5.0004	4.3515	2.6012	3.1524	2.9151	2.4332		1.7871	1.1052	2.5171	3.1015	2.5355	2.1784
H11	6.1966	4.9720	5.1349	5.0004	4.3515	3.1524	2.6012	2.9151	2.4332	1.7871		1.1052	2.5171	2.5355	3.1015	2.1784
C12	5.9232	4.5374	4.8320	4.9700	4.1909	2.9009	2.9009	2.7801	1.8374	1.1052	1.1052		2.1719	2.1853	2.1853	1.5292
H13	7.9584	6.3963	6.8654	7.1419	6.3424	4.9828	4.9828	4.9518	3.7487	2.5171	2.5171	2.1719		1.7853	1.7853	1.1035
H14	7.0029	5.3116	5.9449	6.6275	5.6927	4.9270	4.5942	4.5228	2.9649	3.1015	2.5355	2.1853	1.7853		1.7854	1.1028
H15	7.0029	5.3116	5.9449	6.6275	5.6927	4.5942	4.9270	4.5228	2.9649	2.5355	3.1015	2.1853	1.7853	1.7854		1.1028
C16	6.9638	5.3425	5.8771	6.3568	5.4754	4.3461	4.3461	4.1805	2.7603	2.1784	2.1784	1.5292	1.1035	1.1028	1.1028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.684	H1	C3	C5	121.102
H2	C3	C5	122.214	C3	C5	H4	119.176
C3	C5	C8	127.161	H4	C5	C8	113.663
C5	C8	H6	109.367	C5	C8	H7	109.367
C5	C8	S9	114.006	H6	C8	H7	106.366
H6	C8	S9	108.726	H7	C8	S9	108.726
C8	S9	C12	98.361	S9	C12	H10	109.012
S9	C12	H11	109.012	S9	C12	C16	109.815
H10	C12	H11	107.897	H10	C12	C16	110.529
H11	C12	C16	110.529	C12	C16	H13	110.124
C12	C16	H14	111.218	C12	C16	H15	111.218
H13	C16	H14	108.036	H13	C16	H15	108.036
H14	C16	H15	108.089

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

using model chemistry: PBEPBEultrafine/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	0.149
2	H	0.177
3	C	-0.349
4	H	0.145
5	C	-0.067
6	H	0.189
7	H	0.189
8	C	-0.494
9	S	0.105
10	H	0.180
11	H	0.180
12	C	-0.435
13	H	0.168
14	H	0.180
15	H	0.180
16	C	-0.497

	x	y	z	Total
	1.398	-1.204	0.000	1.845
CHELPG
AIM
ESP

	x	y	z
x	13.754	1.404	0.000
y	1.404	11.077	0.000
z	0.000	0.000	6.856

<r²>	298.479
(<r²>)^1/2	17.277

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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