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	hartrees
Energy at 0K	-594.716149
Energy at 298.15K	-594.726144
Nuclear repulsion energy	284.179142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3119	20.91
2	A	3171	3045	3.49
3	A	3143	3018	22.10
4	A	3134	3009	30.64
5	A	3123	2999	26.34
6	A	3092	2969	9.43
7	A	3056	2935	26.61
8	A	3053	2932	19.44
9	A	3050	2929	29.22
10	A	3022	2902	28.42
11	A	1737	1668	20.55
12	A	1535	1474	1.62
13	A	1524	1463	7.02
14	A	1520	1459	3.45
15	A	1499	1439	10.28
16	A	1472	1414	5.08
17	A	1442	1385	1.91
18	A	1350	1296	4.21
19	A	1337	1284	9.33
20	A	1304	1252	50.06
21	A	1284	1233	0.02
22	A	1199	1151	1.29
23	A	1098	1054	4.38
24	A	1079	1036	1.12
25	A	1063	1021	0.09
26	A	1025	984	11.86
27	A	1001	962	4.19
28	A	944	906	31.51
29	A	942	904	2.45
30	A	930	893	5.71
31	A	802	770	4.36
32	A	752	722	3.19
33	A	687	660	1.73
34	A	550	528	10.46
35	A	501	481	0.33
36	A	333	320	0.74
37	A	246	237	0.08
38	A	242	232	0.19
39	A	141	135	0.78
40	A	125	120	0.27
41	A	71	68	0.14
42	A	27	26	1.72

Atom	x (Å)	y (Å)	z (Å)
H1	-3.891	-1.006	0.000
H2	-2.161	-1.655	0.000
C3	-2.825	-0.795	0.000
H4	-3.094	1.279	-0.000
C5	-2.375	0.458	-0.000
H6	-0.764	1.550	-0.881
H7	-0.764	1.550	0.881
C8	-0.942	0.917	-0.000
S9	0.286	-0.448	-0.000
H10	1.822	1.207	-0.886
H11	1.822	1.207	0.887
C12	1.821	0.562	0.000
H13	3.963	0.255	0.000
H14	3.065	-0.990	0.887
H15	3.065	-0.990	-0.887
C16	3.048	-0.348	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8479	1.0864	2.4206	2.1083	4.1342	4.1342	3.5212	4.2141	6.1908	6.1908	5.9232	7.9549	7.0125	7.0125	6.9703
H2	1.8479		1.0866	3.0788	2.1240	3.6052	3.6052	2.8463	2.7279	4.9839	4.9839	4.5570	6.4147	5.3419	5.3419	5.3701
C3	1.0864	1.0866		2.0917	1.3322	3.2445	3.2445	2.5457	3.1306	5.1376	5.1376	4.8403	6.8694	5.9601	5.9601	5.8905
H4	2.4206	3.0788	2.0917		1.0911	2.5059	2.5059	2.1821	3.7957	4.9957	4.9957	4.9664	7.1310	6.6234	6.6234	6.3538
C5	2.1083	2.1240	1.3322	1.0911		2.1362	2.1362	1.5046	2.8110	4.3544	4.3543	4.1967	6.3413	5.6989	5.6989	5.4825
H6	4.1342	3.6052	3.2445	2.5059	2.1362		1.7622	1.0991	2.4229	2.6083	3.1508	2.9034	4.9796	4.9231	4.5948	4.3482
H7	4.1342	3.6052	3.2445	2.5059	2.1362	1.7622		1.0991	2.4229	3.1508	2.6083	2.9033	4.9796	4.5948	4.9231	4.3482
C8	3.5212	2.8463	2.5457	2.1821	1.5046	1.0991	1.0991		1.8366	2.9171	2.9171	2.7852	4.9497	4.5257	4.5257	4.1858
S9	4.2141	2.7279	3.1306	3.7957	2.8110	2.4229	2.4229	1.8366		2.4263	2.4263	1.8376	3.7439	2.9671	2.9671	2.7640
H10	6.1908	4.9839	5.1376	4.9957	4.3544	2.6083	3.1508	2.9171	2.4263		1.7731	1.0963	2.5055	3.0853	2.5249	2.1698
H11	6.1908	4.9839	5.1376	4.9957	4.3543	3.1508	2.6083	2.9171	2.4263	1.7731		1.0963	2.5055	2.5249	3.0853	2.1698
C12	5.9232	4.5570	4.8403	4.9664	4.1967	2.9034	2.9033	2.7852	1.8376	1.0963	1.0963		2.1646	2.1786	2.1786	1.5283
H13	7.9549	6.4147	6.8694	7.1310	6.3413	4.9796	4.9796	4.9497	3.7439	2.5055	2.5055	2.1646		1.7730	1.7730	1.0959
H14	7.0125	5.3419	5.9601	6.6234	5.6989	4.9231	4.5948	4.5257	2.9671	3.0853	2.5249	2.1786	1.7730		1.7732	1.0950
H15	7.0125	5.3419	5.9601	6.6234	5.6989	4.5948	4.9231	4.5257	2.9671	2.5249	3.0853	2.1786	1.7730	1.7732		1.0951
C16	6.9703	5.3701	5.8905	6.3538	5.4825	4.3482	4.3482	4.1858	2.7640	2.1698	2.1698	1.5283	1.0959	1.0950	1.0951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.512	H1	C3	C5	120.978
H2	C3	C5	122.510	C3	C5	H4	119.007
C3	C5	C8	127.532	H4	C5	C8	113.461
C5	C8	H6	109.270	C5	C8	H7	109.269
C5	C8	S9	114.195	H6	C8	H7	106.577
H6	C8	S9	108.627	H7	C8	S9	108.627
C8	S9	C12	98.586	S9	C12	H10	108.947
S9	C12	H11	108.947	S9	C12	C16	110.065
H10	C12	H11	107.936	H10	C12	C16	110.447
H11	C12	C16	110.447	C12	C16	H13	110.061
C12	C16	H14	111.223	C12	C16	H15	111.224
H13	C16	H14	108.044	H13	C16	H15	108.044
H14	C16	H15	108.126

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	H	0.140	0.144	0.158
2	H	0.167	0.183	0.202
3	C	-0.330	-0.379	-0.425
4	H	0.134	0.069	0.080
5	C	-0.063	-0.032	0.045
6	H	0.174	0.028	0.128
7	H	0.174	0.028	0.128
8	C	-0.449	0.129	-0.216
9	S	0.092	-0.362	-0.277
10	H	0.165	0.019	0.046
11	H	0.165	0.019	0.046
12	C	-0.395	0.129	0.065
13	H	0.153	0.008	0.038
14	H	0.165	0.051	0.074
15	H	0.165	0.051	0.074
16	C	-0.455	-0.086	-0.167

	x	y	z	Total
	0.500	1.756	0.000	1.826
CHELPG	0.468	1.661	0.000	1.725
AIM
ESP	0.499	1.729	0.000	1.799

	x	y	z
x	13.729	0.603	0.000
y	0.603	10.375	-0.000
z	0.000	-0.000	6.724

<r²>	299.007
(<r²>)^1/2	17.292

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

using model chemistry: B3LYP/6-31G*

States and conformations

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