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	hartrees
Energy at 0K	-594.698441
Energy at 298.15K	-594.708348
HF Energy	-594.698441
Nuclear repulsion energy	285.090727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3129	20.03
2	A	3093	3050	4.38
3	A	3070	3027	22.38
4	A	3061	3018	33.91
5	A	3052	3010	28.30
6	A	3016	2973	9.53
7	A	2985	2944	32.40
8	A	2978	2937	18.66
9	A	2976	2934	33.78
10	A	2951	2910	32.62
11	A	1669	1646	27.64
12	A	1476	1455	1.80
13	A	1464	1444	7.46
14	A	1458	1438	2.59
15	A	1434	1414	8.57
16	A	1421	1401	7.33
17	A	1384	1365	2.27
18	A	1307	1289	2.91
19	A	1289	1271	3.66
20	A	1251	1233	43.58
21	A	1245	1227	0.01
22	A	1160	1144	1.97
23	A	1065	1050	2.95
24	A	1046	1032	1.28
25	A	1026	1012	0.02
26	A	994	980	11.21
27	A	972	959	5.56
28	A	920	907	3.25
29	A	914	901	31.55
30	A	893	880	5.60
31	A	778	768	3.36
32	A	729	719	3.69
33	A	662	653	1.83
34	A	536	528	11.65
35	A	491	484	0.33
36	A	328	323	0.55
37	A	239	235	0.16
38	A	231	228	0.10
39	A	146	144	0.56
40	A	122	120	0.23
41	A	67	66	0.19
42	A	27	27	1.29

Atom	x (Å)	y (Å)	z (Å)
H1	-3.875	-1.010	-0.000
H2	-2.136	-1.647	0.000
C3	-2.810	-0.795	0.000
H4	-3.086	1.280	-0.000
C5	-2.365	0.460	-0.000
H6	-0.753	1.545	-0.881
H7	-0.753	1.545	0.881
C8	-0.937	0.915	-0.000
S9	0.283	-0.449	0.000
H10	1.805	1.206	-0.887
H11	1.805	1.206	0.887
C12	1.811	0.563	0.000
H13	3.951	0.256	0.000
H14	3.050	-0.988	0.886
H15	3.050	-0.988	-0.886
C16	3.037	-0.346	-0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8518	1.0859	2.4219	2.1076	4.1291	4.1291	3.5125	4.1955	6.1605	6.1605	5.8991	7.9279	6.9816	6.9816	6.9431
H2	1.8518		1.0866	3.0765	2.1195	3.5880	3.5880	2.8280	2.6989	4.9445	4.9445	4.5228	6.3775	5.3023	5.3023	5.3333
C3	1.0859	1.0866		2.0927	1.3320	3.2378	3.2378	2.5364	3.1127	5.1076	5.1076	4.8164	6.8430	5.9304	5.9304	5.8641
H4	2.4219	3.0765	2.0927		1.0910	2.5074	2.5074	2.1798	3.7865	4.9707	4.9707	4.9487	7.1112	6.6013	6.6013	6.3343
C5	2.1076	2.1195	1.3320	1.0910		2.1332	2.1332	1.4989	2.8001	4.3277	4.3277	4.1771	6.3198	5.6753	5.6753	5.4614
H6	4.1291	3.5880	3.2378	2.5074	2.1332		1.7622	1.0988	2.4140	2.5803	3.1280	2.8837	4.9570	4.8995	4.5697	4.3259
H7	4.1291	3.5880	3.2378	2.5074	2.1332	1.7622		1.0988	2.4140	3.1280	2.5803	2.8837	4.9570	4.5698	4.8995	4.3259
C8	3.5125	2.8280	2.5364	2.1798	1.4989	1.0988	1.0988		1.8297	2.8959	2.8959	2.7699	4.9322	4.5056	4.5056	4.1683
S9	4.1955	2.6989	3.1127	3.7865	2.8001	2.4140	2.4140	1.8297		2.4167	2.4167	1.8324	3.7355	2.9551	2.9551	2.7554
H10	6.1605	4.9445	5.1076	4.9707	4.3277	2.5803	3.1280	2.8959	2.4167		1.7740	1.0956	2.5094	3.0833	2.5226	2.1705
H11	6.1605	4.9445	5.1076	4.9707	4.3277	3.1280	2.5803	2.8959	2.4167	1.7740		1.0956	2.5094	2.5226	3.0833	2.1705
C12	5.8991	4.5228	4.8164	4.9487	4.1771	2.8837	2.8837	2.7699	1.8324	1.0956	1.0956		2.1625	2.1738	2.1738	1.5256
H13	7.9279	6.3775	6.8430	7.1112	6.3198	4.9570	4.9570	4.9322	3.7355	2.5094	2.5094	2.1625		1.7732	1.7732	1.0950
H14	6.9816	5.3023	5.9304	6.6013	5.6753	4.8995	4.5698	4.5056	2.9551	3.0833	2.5226	2.1738	1.7732		1.7720	1.0943
H15	6.9816	5.3023	5.9304	6.6013	5.6753	4.5697	4.8995	4.5056	2.9551	2.5226	3.0833	2.1738	1.7732	1.7720		1.0943
C16	6.9431	5.3333	5.8641	6.3343	5.4614	4.3259	4.3259	4.1683	2.7554	2.1705	2.1705	1.5256	1.0950	1.0943	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.885	H1	C3	C5	120.874
H2	C3	C5	122.241	C3	C5	H4	118.911
C3	C5	C8	127.199	H4	C5	C8	113.890
C5	C8	H6	109.233	C5	C8	H7	109.233
C5	C8	S9	114.500	H6	C8	H7	106.614
H6	C8	S9	108.484	H7	C8	S9	108.484
C8	S9	C12	98.788	S9	C12	H10	108.740
S9	C12	H11	108.740	S9	C12	C16	110.254
H10	C12	H11	107.942	H10	C12	C16	110.549
H11	C12	C16	110.549	C12	C16	H13	110.302
C12	C16	H14	111.051	C12	C16	H15	111.051
H13	C16	H14	108.109	H13	C16	H15	108.109
H14	C16	H15	108.109

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

using model chemistry: B97D3/cc-pVTZ

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	0.101
2	H	0.105
3	C	-0.242
4	H	0.107
5	C	-0.121
6	H	0.088
7	H	0.088
8	C	-0.081
9	S	-0.095
10	H	0.088
11	H	0.088
12	C	-0.134
13	H	0.087
14	H	0.093
15	H	0.093
16	C	-0.264

	x	y	z	Total
	0.569	1.660	0.000	1.755
CHELPG
AIM
ESP

	x	y	z
x	16.197	0.568	0.000
y	0.568	12.017	0.000
z	0.000	0.000	8.277

<r²>	297.116
(<r²>)^1/2	17.237

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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