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	hartrees
Energy at 0K	-594.709492
Energy at 298.15K	-594.719583
HF Energy	-594.709492
Nuclear repulsion energy	286.126265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3105	17.21
2	A	3168	3030	10.46
3	A	3154	3017	10.37
4	A	3133	2997	30.93
5	A	3127	2991	25.47
6	A	3100	2965	4.93
7	A	3080	2946	17.65
8	A	3053	2920	26.14
9	A	3050	2917	26.17
10	A	3040	2908	30.97
11	A	1744	1668	22.70
12	A	1501	1436	3.47
13	A	1500	1435	9.83
14	A	1487	1423	1.89
15	A	1467	1403	9.75
16	A	1459	1396	7.70
17	A	1422	1360	5.27
18	A	1347	1289	4.90
19	A	1339	1281	6.35
20	A	1303	1246	33.88
21	A	1281	1225	0.22
22	A	1199	1147	2.41
23	A	1100	1052	4.20
24	A	1081	1034	1.56
25	A	1064	1018	0.48
26	A	1036	991	16.12
27	A	1011	967	5.01
28	A	964	922	44.78
29	A	953	911	3.18
30	A	917	877	1.34
31	A	797	762	6.67
32	A	772	738	2.99
33	A	708	677	1.34
34	A	552	528	16.10
35	A	514	492	0.41
36	A	343	328	0.67
37	A	252	241	0.20
38	A	243	233	0.09
39	A	140	134	0.86
40	A	131	125	0.25
41	A	69	66	0.99
42	A	17	16	1.15

Atom	x (Å)	y (Å)	z (Å)
H1	-3.873	-0.998	0.000
H2	-2.140	-1.645	0.000
C3	-2.809	-0.791	0.000
H4	-3.086	1.271	-0.000
C5	-2.364	0.457	-0.000
H6	-0.757	1.535	-0.881
H7	-0.757	1.535	0.881
C8	-0.933	0.908	-0.000
S9	0.284	-0.445	-0.000
H10	1.804	1.199	-0.885
H11	1.804	1.199	0.886
C12	1.806	0.557	0.000
H13	3.946	0.260	0.000
H14	3.054	-0.984	0.885
H15	3.054	-0.984	-0.885
C16	3.035	-0.344	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8495	1.0838	2.4011	2.0957	4.1112	4.1112	3.5036	4.1937	6.1514	6.1514	5.8876	7.9197	6.9829	6.9830	6.9390
H2	1.8495		1.0848	3.0648	2.1130	3.5778	3.5778	2.8239	2.7050	4.9424	4.9424	4.5186	6.3774	5.3100	5.3100	5.3363
C3	1.0838	1.0848		2.0797	1.3242	3.2245	3.2245	2.5309	3.1125	5.1015	5.1014	4.8076	6.8365	5.9324	5.9324	5.8613
H4	2.4011	3.0648	2.0797		1.0881	2.5041	2.5042	2.1828	3.7815	4.9702	4.9702	4.9432	7.1044	6.6001	6.6001	6.3303
C5	2.0957	2.1130	1.3242	1.0881		2.1266	2.1266	1.5004	2.7973	4.3255	4.3255	4.1708	6.3133	5.6754	5.6754	5.4581
H6	4.1112	3.5778	3.2245	2.5041	2.1266		1.7620	1.0955	2.4041	2.5831	3.1294	2.8807	4.9519	4.8975	4.5679	4.3226
H7	4.1112	3.5778	3.2245	2.5042	2.1266	1.7620		1.0955	2.4041	3.1294	2.5831	2.8807	4.9519	4.5680	4.8974	4.3226
C8	3.5036	2.8239	2.5309	2.1828	1.5004	1.0955	1.0955		1.8203	2.8918	2.8918	2.7613	4.9225	4.5012	4.5012	4.1613
S9	4.1937	2.7050	3.1125	3.7815	2.7973	2.4041	2.4041	1.8203		2.4074	2.4074	1.8218	3.7293	2.9571	2.9571	2.7528
H10	6.1514	4.9424	5.1015	4.9702	4.3255	2.5831	3.1294	2.8918	2.4074		1.7710	1.0934	2.5007	3.0757	2.5150	2.1629
H11	6.1514	4.9424	5.1014	4.9702	4.3255	3.1294	2.5831	2.8918	2.4074	1.7710		1.0934	2.5007	2.5150	3.0757	2.1629
C12	5.8876	4.5186	4.8076	4.9432	4.1708	2.8807	2.8807	2.7613	1.8218	1.0934	1.0934		2.1612	2.1718	2.1718	1.5244
H13	7.9197	6.3774	6.8365	7.1044	6.3133	4.9519	4.9519	4.9225	3.7293	2.5007	2.5007	2.1612		1.7683	1.7683	1.0929
H14	6.9829	5.3100	5.9324	6.6001	5.6754	4.8975	4.5680	4.5012	2.9571	3.0757	2.5150	2.1718	1.7683		1.7700	1.0925
H15	6.9830	5.3100	5.9324	6.6001	5.6754	4.5679	4.8974	4.5012	2.9571	2.5150	3.0757	2.1718	1.7683	1.7700		1.0925
C16	6.9390	5.3363	5.8613	6.3303	5.4581	4.3226	4.3226	4.1613	2.7528	2.1629	2.1629	1.5244	1.0929	1.0925	1.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.050	H1	C3	C5	120.663
H2	C3	C5	122.288	C3	C5	H4	118.794
C3	C5	C8	127.170	H4	C5	C8	114.036
C5	C8	H6	109.022	C5	C8	H7	109.022
C5	C8	S9	114.448	H6	C8	H7	107.072
H6	C8	S9	108.513	H7	C8	S9	108.513
C8	S9	C12	98.606	S9	C12	H10	108.762
S9	C12	H11	108.762	S9	C12	C16	110.392
H10	C12	H11	108.171	H10	C12	C16	110.348
H11	C12	C16	110.348	C12	C16	H13	110.244
C12	C16	H14	111.110	C12	C16	H15	111.110
H13	C16	H14	108.028	H13	C16	H15	108.028
H14	C16	H15	108.206

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

using model chemistry: wB97X-D/6-311G**

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	0.122
2	H	0.137
3	C	-0.234
4	H	0.121
5	C	-0.144
6	H	0.160
7	H	0.160
8	C	-0.375
9	S	0.100
10	H	0.149
11	H	0.149
12	C	-0.401
13	H	0.125
14	H	0.136
15	H	0.136
16	C	-0.340

	x	y	z	Total
	0.539	1.792	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	14.286	0.615	0.000
y	0.615	11.247	0.000
z	0.000	0.000	7.275

<r²>	295.157
(<r²>)^1/2	17.180

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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