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	hartrees
Energy at 0K	-44.399527
Energy at 298.15K	-44.409426
Nuclear repulsion energy	121.317582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3116	28.00
2	A	3130	3034	6.36
3	A	3109	3013	28.16
4	A	3088	2993	40.09
5	A	3022	2929	38.00
6	A	3018	2926	39.51
7	A	2997	2905	37.39
8	A	1686	1634	27.22
9	A	1515	1469	1.91
10	A	1498	1452	2.71
11	A	1479	1433	10.46
12	A	1445	1401	6.25
13	A	1419	1375	2.81
14	A	1324	1283	4.40
15	A	1313	1272	7.18
16	A	1278	1239	57.08
17	A	1079	1046	4.17
18	A	1057	1025	1.54
19	A	979	949	4.32
20	A	921	893	2.42
21	A	744	721	3.58
22	A	681	661	2.29
23	A	492	477	0.27
24	A	325	315	0.59
25	A	234	227	0.15
26	A	119	115	0.20
27	A	3101	3006	48.01
28	A	3063	2969	9.97
29	A	3031	2938	26.76
30	A	1503	1457	9.36
31	A	1262	1224	0.01
32	A	1170	1134	2.65
33	A	1040	1008	0.25
34	A	1008	977	19.01
35	A	923	895	40.27
36	A	909	881	4.59
37	A	786	762	3.81
38	A	542	526	15.42
39	A	241	234	0.09
40	A	136	132	0.60
41	A	64	62	0.09
42	A	27	26	1.50

Atom	x (Å)	y (Å)	z (Å)
H1	-3.936	-0.943	0.000
H2	-2.730	0.468	0.000
C3	-2.900	-0.608	0.000
H4	-2.129	-2.563	0.000
C5	-1.893	-1.494	0.000
H6	0.055	-1.663	0.884
H7	0.055	-1.663	-0.884
C8	-0.406	-1.197	0.000
S9	0.000	0.607	0.000
H10	2.162	-0.089	0.889
H11	2.162	-0.089	-0.889
C12	1.845	0.471	0.000
H13	3.565	1.804	0.000
H14	2.169	2.447	-0.888
H15	2.169	2.447	0.888
C16	2.470	1.879	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8558	1.0889	2.4268	2.1160	4.1508	4.1508	3.5388	4.2301	6.2212	6.2212	5.9512	7.9884	7.0391	7.0391	6.9998
H2	1.8558		1.0890	3.0893	2.1331	3.6161	3.6161	2.8584	2.7336	5.0031	5.0031	4.5747	6.4356	5.3577	5.3577	5.3880
C3	1.0889	1.0890		2.1012	1.3414	3.2597	3.2597	2.5622	3.1440	5.1653	5.1653	4.8658	6.9004	5.9844	5.9844	5.9176
H4	2.4268	3.0893	2.1012		1.0939	2.5222	2.5222	2.1983	3.8179	5.0318	5.0318	4.9994	7.1756	6.6600	6.6600	6.3933
C5	2.1160	2.1331	1.3414	1.0939		2.1460	2.1460	1.5163	2.8282	4.3827	4.3827	4.2232	6.3775	5.7292	5.7292	5.5149
H6	4.1508	3.6161	3.2597	2.5222	2.1460		1.7675	1.1004	2.4358	2.6294	3.1713	2.9217	5.0117	4.9495	4.6214	4.3764
H7	4.1508	3.6161	3.2597	2.5222	2.1460	1.7675		1.1004	2.4358	3.1713	2.6294	2.9217	5.0117	4.6214	4.9495	4.3764
C8	3.5388	2.8584	2.5622	2.1983	1.5163	1.1004	1.1004		1.8487	2.9348	2.9348	2.8017	4.9777	4.5496	4.5496	4.2110
S9	4.2301	2.7336	3.1440	3.8179	2.8282	2.4358	2.4358	1.8487		2.4388	2.4388	1.8496	3.7609	2.9798	2.9798	2.7782
H10	6.2212	5.0031	5.1653	5.0318	4.3827	2.6294	3.1713	2.9348	2.4388		1.7785	1.0978	2.5186	3.0972	2.5364	2.1814
H11	6.2212	5.0031	5.1653	5.0318	4.3827	3.1713	2.6294	2.9348	2.4388	1.7785		1.0978	2.5186	2.5364	3.0972	2.1814
C12	5.9512	4.5747	4.8658	4.9994	4.2232	2.9217	2.9217	2.8017	1.8496	1.0978	1.0978		2.1763	2.1906	2.1906	1.5402
H13	7.9884	6.4356	6.9004	7.1756	6.3775	5.0117	5.0117	4.9777	3.7609	2.5186	2.5186	2.1763		1.7760	1.7760	1.0980
H14	7.0391	5.3577	5.9844	6.6600	5.7292	4.9495	4.6214	4.5496	2.9798	3.0972	2.5364	2.1906	1.7760		1.7765	1.0968
H15	7.0391	5.3577	5.9844	6.6600	5.7292	4.6214	4.9495	4.5496	2.9798	2.5364	3.0972	2.1906	1.7760	1.7765		1.0968
C16	6.9998	5.3880	5.9176	6.3933	5.5149	4.3764	4.3764	4.2110	2.7782	2.1814	2.1814	1.5402	1.0980	1.0968	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.884	H1	C3	C5	120.726
H2	C3	C5	122.389	C3	C5	H4	118.916
C3	C5	C8	127.321	H4	C5	C8	113.763
C5	C8	H6	109.160	C5	C8	H7	109.160
C5	C8	S9	114.015	H6	C8	H7	106.859
H6	C8	S9	108.702	H7	C8	S9	108.702
C8	S9	C12	98.500	S9	C12	H10	108.991
S9	C12	H11	108.991	S9	C12	C16	109.750
H10	C12	H11	108.187	H10	C12	C16	110.440
H11	C12	C16	110.440	C12	C16	H13	110.027
C12	C16	H14	111.234	C12	C16	H15	111.234
H13	C16	H14	108.029	H13	C16	H15	108.029
H14	C16	H15	108.168

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

using model chemistry: B3LYP/CEP-121G*

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	0.155
2	H	0.188
3	C	-0.428
4	H	0.169
5	C	-0.036
6	H	0.180
7	H	0.180
8	C	-0.407
9	S	-0.006
10	H	0.173
11	H	0.173
12	C	-0.327
13	H	0.171
14	H	0.177
15	H	0.177
16	C	-0.538

	x	y	z	Total
	1.316	-1.244	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	14.972	1.137	0.000
y	1.137	12.011	0.000
z	0.000	0.000	8.002

<r²>	239.714
(<r²>)^1/2	15.483

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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