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	hartrees
Energy at 0K	-585.993959
Energy at 298.15K	-586.004239
Nuclear repulsion energy	286.631544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3115	0.20
2	A	3750	3062	1.02
3	A	3701	3022	2.28
4	A	3656	2985	32.87
5	A	3580	2923	3.04
6	A	3569	2914	2.34
7	A	3560	2907	2.92
8	A	2073	1693	8.03
9	A	1849	1510	1.31
10	A	1833	1497	2.33
11	A	1830	1494	4.72
12	A	1738	1419	0.30
13	A	1717	1402	2.27
14	A	1624	1326	0.36
15	A	1589	1297	65.99
16	A	1546	1262	5.00
17	A	1286	1050	1.31
18	A	1253	1023	2.55
19	A	1199	979	0.59
20	A	1101	899	0.48
21	A	957	781	1.27
22	A	906	740	0.19
23	A	588	480	0.03
24	A	385	314	0.55
25	A	281	229	0.23
26	A	149	122	0.02
27	A	3753	3065	1.97
28	A	3696	3018	5.58
29	A	3666	2993	4.87
30	A	1833	1497	1.74
31	A	1516	1238	0.02
32	A	1425	1163	0.05
33	A	1255	1025	1.57
34	A	1246	1017	2.72
35	A	1157	945	17.33
36	A	1096	895	0.57
37	A	927	757	1.41
38	A	658	537	2.68
39	A	246	201	0.11
40	A	117	96	0.18
41	A	70	57	0.03
42	A	40	33	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	-3.805	-1.180	0.000
H2	-2.675	0.260	0.000
C3	-2.788	-0.814	0.000
H4	-1.943	-2.704	0.000
C5	-1.768	-1.633	0.000
H6	0.180	-1.714	0.872
H7	0.180	-1.714	-0.872
C8	-0.288	-1.255	0.000
S9	0.000	0.526	0.000
H10	2.169	-0.063	0.876
H11	2.169	-0.063	-0.876
C12	1.804	0.473	0.000
H13	3.477	1.858	0.000
H14	2.071	2.448	-0.880
H15	2.071	2.448	0.880
C16	2.391	1.898	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8313	1.0808	2.4061	2.0872	4.1149	4.1149	3.5178	4.1703	6.1406	6.1406	5.8481	7.8910	6.9620	6.9620	6.9193
H2	1.8313		1.0807	3.0531	2.0990	3.5794	3.5794	2.8268	2.6881	4.9329	4.9329	4.4841	6.3561	5.2993	5.2993	5.3245
C3	1.0808	1.0807		2.0699	1.3081	3.2224	3.2224	2.5385	3.0937	5.0898	5.0898	4.7696	6.8117	5.9186	5.9186	5.8470
H4	2.4061	3.0531	2.0699		1.0855	2.4997	2.4997	2.1993	3.7688	4.9648	4.9648	4.9124	7.0844	6.5897	6.5897	6.3216
C5	2.0872	2.0990	1.3081	1.0855		2.1360	2.1360	1.5268	2.7896	4.3275	4.3275	4.1462	6.3003	5.6708	5.6708	5.4555
H6	4.1149	3.5794	3.2224	2.4997	2.1360		1.7446	1.0917	2.4104	2.5849	3.1205	2.8603	4.9389	4.8957	4.5713	4.3241
H7	4.1149	3.5794	3.2224	2.4997	2.1360	1.7446		1.0917	2.4104	3.1205	2.5849	2.8603	4.9389	4.5713	4.8957	4.3241
C8	3.5178	2.8268	2.5385	2.1993	1.5268	1.0917	1.0917		1.8036	2.8681	2.8681	2.7136	4.8857	4.4777	4.4777	4.1378
S9	4.1703	2.6881	3.0937	3.7688	2.7896	2.4104	2.4104	1.8036		2.4118	2.4118	1.8049	3.7237	2.9594	2.9594	2.7572
H10	6.1406	4.9329	5.0898	4.9648	4.3275	2.5849	3.1205	2.8681	2.4118		1.7517	1.0895	2.4838	3.0652	2.5125	2.1589
H11	6.1406	4.9329	5.0898	4.9648	4.3275	3.1205	2.5849	2.8681	2.4118	1.7517		1.0895	2.4838	2.5125	3.0652	2.1589
C12	5.8481	4.4841	4.7696	4.9124	4.1462	2.8603	2.8603	2.7136	1.8049	1.0895	1.0895		2.1721	2.1785	2.1785	1.5413
H13	7.8910	6.3561	6.8117	7.0844	6.3003	4.9389	4.9389	4.8857	3.7237	2.4838	2.4838	2.1721		1.7605	1.7605	1.0863
H14	6.9620	5.2993	5.9186	6.5897	5.6708	4.8957	4.5713	4.4777	2.9594	3.0652	2.5125	2.1785	1.7605		1.7601	1.0861
H15	6.9620	5.2993	5.9186	6.5897	5.6708	4.5713	4.8957	4.4777	2.9594	2.5125	3.0652	2.1785	1.7605	1.7601		1.0861
C16	6.9193	5.3245	5.8470	6.3216	5.4555	4.3241	4.3241	4.1378	2.7572	2.1589	2.1589	1.5413	1.0863	1.0861	1.0861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.818	H1	C3	C5	121.498
H2	C3	C5	122.684	C3	C5	H4	119.420
C3	C5	C8	126.965	H4	C5	C8	113.615
C5	C8	H6	108.175	C5	C8	H7	108.175
C5	C8	S9	113.526	H6	C8	H7	106.080
H6	C8	S9	110.291	H7	C8	S9	110.291
C8	S9	C12	97.531	S9	C12	H10	110.420
S9	C12	H11	110.420	S9	C12	C16	110.727
H10	C12	H11	107.008	H10	C12	C16	109.088
H11	C12	C16	109.088	C12	C16	H13	110.312
C12	C16	H14	110.833	C12	C16	H15	110.833
H13	C16	H14	108.264	H13	C16	H15	108.264
H14	C16	H15	108.244

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

using model chemistry: HF/STO-3G

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	0.062
2	H	0.065
3	C	-0.143
4	H	0.058
5	C	-0.050
6	H	0.061
7	H	0.061
8	C	-0.199
9	S	0.152
10	H	0.056
11	H	0.056
12	C	-0.187
13	H	0.062
14	H	0.062
15	H	0.062
16	C	-0.179

	x	y	z	Total
	0.830	-0.693	0.000	1.081
CHELPG
AIM
ESP

	x	y	z
x	7.290	0.486	0.000
y	0.486	5.770	0.000
z	0.000	0.000	2.755

<r²>	293.008
(<r²>)^1/2	17.117

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

using model chemistry: HF/STO-3G

States and conformations

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