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	hartrees
Energy at 0K	-44.325463
Energy at 298.15K	-44.335366
Nuclear repulsion energy	119.966041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3133	34.89
2	A	3118	3038	9.44
3	A	3090	3011	28.81
4	A	3075	2997	43.86
5	A	3011	2934	36.27
6	A	2992	2915	40.39
7	A	2988	2912	38.97
8	A	1679	1636	26.29
9	A	1527	1488	4.40
10	A	1503	1465	1.62
11	A	1486	1448	12.03
12	A	1459	1421	6.74
13	A	1436	1400	7.64
14	A	1334	1300	4.35
15	A	1321	1287	11.58
16	A	1278	1246	48.73
17	A	1093	1065	4.94
18	A	1074	1047	1.20
19	A	998	973	8.53
20	A	932	909	3.24
21	A	718	700	5.86
22	A	644	628	5.45
23	A	486	474	0.42
24	A	319	311	1.20
25	A	230	224	0.16
26	A	117	114	0.30
27	A	3098	3019	62.51
28	A	3069	2990	1.93
29	A	3041	2964	27.19
30	A	1514	1476	11.22
31	A	1267	1235	0.01
32	A	1172	1142	2.46
33	A	1048	1022	0.16
34	A	1017	991	17.08
35	A	969	944	57.53
36	A	919	896	0.72
37	A	799	779	6.14
38	A	557	543	18.38
39	A	237	231	0.08
40	A	122	119	0.80
41	A	57	56	0.08
42	A	25	25	1.69

Atom	x (Å)	y (Å)	z (Å)
H1	-3.988	-0.872	0.000
H2	-2.746	0.505	0.000
C3	-2.944	-0.565	0.000
H4	-2.210	-2.546	0.000
C5	-1.951	-1.483	0.000
H6	0.006	-1.677	0.888
H7	0.006	-1.677	-0.888
C8	-0.454	-1.220	0.000
S9	0.000	0.632	0.000
H10	2.186	-0.120	0.893
H11	2.186	-0.120	-0.893
C12	1.899	0.449	0.000
H13	3.644	1.754	0.000
H14	2.257	2.421	-0.889
H15	2.257	2.421	0.889
C16	2.549	1.848	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8546	1.0883	2.4413	2.1260	4.1695	4.1695	3.5509	4.2621	6.2833	6.2833	6.0335	8.0710	7.1155	7.1155	7.0805
H2	1.8546		1.0881	3.0978	2.1410	3.6226	3.6226	2.8690	2.7489	5.0512	5.0512	4.6458	6.5111	5.4304	5.4304	5.4630
C3	1.0883	1.0881		2.1126	1.3521	3.2751	3.2751	2.5748	3.1778	5.2260	5.2260	4.9481	6.9840	6.0622	6.0622	5.9996
H4	2.4413	3.0978	2.1126		1.0942	2.5406	2.5406	2.2005	3.8710	5.0999	5.0999	5.0848	7.2634	6.7387	6.7387	6.4775
C5	2.1260	2.1410	1.3521	1.0942		2.1580	2.1580	1.5203	2.8775	4.4466	4.4466	4.3078	6.4639	5.8081	5.8081	5.5989
H6	4.1695	3.6226	3.2751	2.5406	2.1580		1.7765	1.0995	2.4740	2.6790	3.2172	2.9820	5.0787	5.0014	4.6750	4.4364
H7	4.1695	3.6226	3.2751	2.5406	2.1580	1.7765		1.0995	2.4740	3.2172	2.6790	2.9820	5.0787	4.6750	5.0014	4.4364
C8	3.5509	2.8690	2.5748	2.2005	1.5203	1.0995	1.0995		1.9070	2.9961	2.9961	2.8848	5.0632	4.6252	4.6252	4.2931
S9	4.2621	2.7489	3.1778	3.8710	2.8775	2.4740	2.4740	1.9070		2.4785	2.4785	1.9083	3.8129	3.0137	3.0137	2.8244
H10	6.2833	5.0512	5.2260	5.0999	4.4466	2.6790	3.2172	2.9961	2.4785		1.7862	1.0969	2.5365	3.1039	2.5415	2.1914
H11	6.2833	5.0512	5.2260	5.0999	4.4466	3.2172	2.6790	2.9961	2.4785	1.7862		1.0969	2.5365	2.5415	3.1039	2.1914
C12	6.0335	4.6458	4.9481	5.0848	4.3078	2.9820	2.9820	2.8848	1.9083	1.0969	1.0969		2.1787	2.1923	2.1923	1.5428
H13	8.0710	6.5111	6.9840	7.2634	6.4639	5.0787	5.0787	5.0632	3.8129	2.5365	2.5365	2.1787		1.7774	1.7774	1.0989
H14	7.1155	5.4304	6.0622	6.7387	5.8081	5.0014	4.6750	4.6252	3.0137	3.1039	2.5415	2.1923	1.7774		1.7775	1.0969
H15	7.1155	5.4304	6.0622	6.7387	5.8081	4.6750	5.0014	4.6252	3.0137	2.5415	3.1039	2.1923	1.7774	1.7775		1.0969
C16	7.0805	5.4630	5.9996	6.4775	5.5989	4.4364	4.4364	4.2931	2.8244	2.1914	2.1914	1.5428	1.0989	1.0969	1.0969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.896	H1	C3	C5	120.811
H2	C3	C5	122.292	C3	C5	H4	119.076
C3	C5	C8	127.285	H4	C5	C8	113.639
C5	C8	H6	109.876	C5	C8	H7	109.876
C5	C8	S9	113.716	H6	C8	H7	107.772
H6	C8	S9	107.701	H7	C8	S9	107.701
C8	S9	C12	98.244	S9	C12	H10	108.061
S9	C12	H11	108.061	S9	C12	C16	109.394
H10	C12	H11	109.018	H10	C12	C16	111.104
H11	C12	C16	111.104	C12	C16	H13	109.987
C12	C16	H14	111.173	C12	C16	H15	111.173
H13	C16	H14	108.082	H13	C16	H15	108.082
H14	C16	H15	108.232

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	0.114
2	H	0.161
3	C	-0.357
4	H	0.137
5	C	0.113
6	H	0.179
7	H	0.179
8	C	-0.687
9	S	0.287
10	H	0.171
11	H	0.171
12	C	-0.482
13	H	0.152
14	H	0.164
15	H	0.164
16	C	-0.467

	x	y	z	Total
	1.458	-1.458	0.000	2.062
CHELPG
AIM
ESP

	x	y	z
x	15.095	1.125	0.000
y	1.125	11.929	0.000
z	0.000	0.000	7.623

<r²>	245.782
(<r²>)^1/2	15.677

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)