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	hartrees
Energy at 0K	-594.666598
Energy at 298.15K	-594.676650
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3131	15.81
2	A	3178	3044	3.44
3	A	3165	3032	14.15
4	A	3159	3026	24.18
5	A	3152	3019	20.95
6	A	3120	2989	5.31
7	A	3080	2951	10.29
8	A	3070	2940	26.23
9	A	3068	2939	28.58
10	A	3039	2911	27.36
11	A	1735	1662	28.92
12	A	1476	1414	2.59
13	A	1465	1403	8.93
14	A	1461	1400	2.14
15	A	1439	1378	12.32
16	A	1432	1372	4.82
17	A	1389	1331	3.82
18	A	1322	1267	4.06
19	A	1303	1248	2.09
20	A	1267	1214	39.14
21	A	1251	1199	0.00
22	A	1166	1117	2.11
23	A	1089	1043	1.22
24	A	1065	1020	4.70
25	A	1033	989	0.01
26	A	1012	970	7.98
27	A	1004	962	4.18
28	A	958	917	43.30
29	A	953	913	3.40
30	A	905	867	1.24
31	A	779	747	3.29
32	A	766	734	2.84
33	A	710	680	0.95
34	A	549	526	12.58
35	A	505	484	0.28
36	A	331	317	0.70
37	A	243	232	0.21
38	A	238	228	0.10
39	A	152	145	0.60
40	A	115	110	0.17
41	A	67	64	0.01
42	A	39	37	1.60

Atom	x (Å)	y (Å)	z (Å)
H1	3.852	-1.013	0.000
H2	2.108	-1.647	0.001
C3	2.787	-0.796	0.000
H4	3.075	1.275	-0.000
C5	2.348	0.460	-0.000
H6	0.745	1.544	0.883
H7	0.745	1.544	-0.883
C8	0.925	0.914	-0.000
S9	-0.278	-0.445	-0.000
H10	-1.792	1.199	0.889
H11	-1.793	1.200	-0.888
C12	-1.796	0.557	0.000
H13	-3.929	0.257	0.001
H14	-3.030	-0.987	-0.887
H15	-3.030	-0.988	0.887
C16	-3.015	-0.346	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8559	1.0874	2.4167	2.1061	4.1198	4.1201	3.5052	4.1692	6.1277	6.1282	5.8626	7.8848	6.9396	6.9392	6.8995
H2	1.8559		1.0885	3.0774	2.1203	3.5796	3.5803	2.8209	2.6712	4.9091	4.9099	4.4828	6.3303	5.2558	5.2551	5.2852
C3	1.0874	1.0885		2.0907	1.3306	3.2283	3.2287	2.5282	3.0849	5.0735	5.0740	4.7784	6.7984	5.8876	5.8872	5.8192
H4	2.4167	3.0774	2.0907		1.0923	2.5062	2.5058	2.1803	3.7686	4.9486	4.9485	4.9237	7.0780	6.5710	6.5711	6.3019
C5	2.1061	2.1203	1.3306	1.0923		2.1265	2.1265	1.4935	2.7773	4.2983	4.2985	4.1447	6.2803	5.6394	5.6393	5.4226
H6	4.1198	3.5796	3.2283	2.5062	2.1265		1.7657	1.0992	2.4050	2.5608	3.1134	2.8654	4.9280	4.8778	4.5455	4.2997
H7	4.1201	3.5803	3.2287	2.5058	2.1265	1.7657		1.0992	2.4050	3.1140	2.5613	2.8658	4.9284	4.5456	4.8782	4.3001
C8	3.5052	2.8209	2.5282	2.1803	1.4935	1.0992	1.0992		1.8153	2.8731	2.8731	2.7442	4.8985	4.4772	4.4773	4.1363
S9	4.1692	2.6712	3.0849	3.7686	2.7773	2.4050	2.4050	1.8153		2.4060	2.4060	1.8190	3.7184	2.9419	2.9420	2.7386
H10	6.1277	4.9091	5.0735	4.9486	4.2983	2.5608	3.1140	2.8731	2.4060		1.7763	1.0964	2.4987	3.0770	2.5131	2.1614
H11	6.1282	4.9099	5.0740	4.9485	4.2985	3.1134	2.5613	2.8731	2.4060	1.7763		1.0964	2.4986	2.5132	3.0770	2.1614
C12	5.8626	4.4828	4.7784	4.9237	4.1447	2.8654	2.8658	2.7442	1.8190	1.0964	1.0964		2.1543	2.1669	2.1669	1.5167
H13	7.8848	6.3303	6.7984	7.0780	6.2803	4.9280	4.9284	4.8985	3.7184	2.4987	2.4986	2.1543		1.7736	1.7736	1.0955
H14	6.9396	5.2558	5.8876	6.5710	5.6394	4.8778	4.5456	4.4772	2.9419	3.0770	2.5132	2.1669	1.7736		1.7745	1.0951
H15	6.9392	5.2551	5.8872	6.5711	5.6393	4.5455	4.8782	4.4773	2.9420	2.5131	3.0770	2.1669	1.7736	1.7745		1.0951
C16	6.8995	5.2852	5.8192	6.3019	5.4226	4.2997	4.3001	4.1363	2.7386	2.1614	2.1614	1.5167	1.0955	1.0951	1.0951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.059	H1	C3	C5	120.820
H2	C3	C5	122.121	C3	C5	H4	118.957
C3	C5	C8	126.984	H4	C5	C8	114.059
C5	C8	H6	109.262	C5	C8	H7	109.262
C5	C8	S9	113.795	H6	C8	H7	106.867
H6	C8	S9	108.711	H7	C8	S9	108.713
C8	S9	C12	98.066	S9	C12	H10	108.688
S9	C12	H11	108.689	S9	C12	C16	110.041
H10	C12	H11	108.201	H10	C12	C16	110.582
H11	C12	C16	110.580	C12	C16	H13	110.073
C12	C16	H14	111.098	C12	C16	H15	111.100
H13	C16	H14	108.113	H13	C16	H15	108.118
H14	C16	H15	108.232

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.497
2	H	-0.478
3	C	0.605
4	H	-0.614
5	C	0.965
6	H	-0.126
7	H	-0.126
8	C	0.132
9	S	0.223
10	H	-0.308
11	H	-0.308
12	C	0.357
13	H	-0.153
14	H	-0.179
15	H	-0.179
16	C	0.684

	x	y	z	Total
	-0.598	1.734	0.001	1.834
CHELPG
AIM
ESP

	x	y	z
x	16.322	-0.547	0.000
y	-0.547	12.436	-0.000
z	0.000	-0.000	9.677

<r²>	293.582
(<r²>)^1/2	17.134

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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