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	hartrees
Energy at 0K	-594.554762
Energy at 298.15K	-594.564760
Nuclear repulsion energy	282.590639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3127	27.08
2	A	3191	3044	2.30
3	A	3173	3026	33.61
4	A	3165	3019	19.78
5	A	3155	3009	23.71
6	A	3144	2999	2.06
7	A	3107	2964	16.54
8	A	3089	2946	21.02
9	A	3071	2929	26.18
10	A	3059	2917	25.28
11	A	1752	1671	17.69
12	A	1546	1474	5.60
13	A	1535	1464	11.13
14	A	1529	1458	3.38
15	A	1510	1440	12.26
16	A	1496	1427	6.52
17	A	1461	1393	9.10
18	A	1364	1301	3.61
19	A	1346	1283	8.28
20	A	1305	1244	35.98
21	A	1293	1233	0.06
22	A	1202	1147	0.76
23	A	1120	1069	4.24
24	A	1102	1051	1.05
25	A	1070	1020	0.01
26	A	1037	989	9.29
27	A	1030	983	9.32
28	A	990	944	62.60
29	A	968	923	3.51
30	A	938	895	0.79
31	A	817	779	7.09
32	A	741	707	4.93
33	A	665	634	3.15
34	A	565	539	15.23
35	A	510	486	0.48
36	A	328	313	1.42
37	A	250	238	0.42
38	A	239	228	0.09
39	A	128	122	1.15
40	A	120	114	0.33
41	A	60	57	0.14
42	A	21	20	1.95

Atom	x (Å)	y (Å)	z (Å)
H1	3.881	-1.019	0.001
H2	2.145	-1.640	0.001
C3	2.821	-0.792	0.001
H4	3.112	1.281	-0.000
C5	2.387	0.468	0.000
H6	0.770	1.550	0.884
H7	0.770	1.551	-0.884
C8	0.964	0.933	-0.000
S9	-0.282	-0.472	-0.001
H10	-1.824	1.210	0.890
H11	-1.825	1.212	-0.887
C12	-1.843	0.575	0.001
H13	-3.978	0.265	0.001
H14	-3.076	-0.974	-0.885
H15	-3.075	-0.976	0.885
C16	-3.062	-0.333	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8435	1.0839	2.4258	2.1084	4.1310	4.1313	3.5097	4.1985	6.1898	6.1911	5.9424	7.9633	7.0138	7.0126	6.9768
H2	1.8435		1.0844	3.0772	2.1220	3.5851	3.5860	2.8310	2.6934	4.9673	4.9689	4.5627	6.4129	5.3381	5.3366	5.3688
C3	1.0839	1.0844		2.0938	1.3330	3.2369	3.2374	2.5345	3.1194	5.1364	5.1376	4.8610	6.8809	5.9665	5.9654	5.9011
H4	2.4258	3.0772	2.0938		1.0895	2.5178	2.5172	2.1755	3.8196	5.0161	5.0162	5.0052	7.1620	6.6452	6.6450	6.3812
C5	2.1084	2.1220	1.3330	1.0895		2.1373	2.1373	1.4964	2.8291	4.3676	4.3681	4.2315	6.3678	5.7189	5.7185	5.5072
H6	4.1310	3.5851	3.2369	2.5178	2.1373		1.7679	1.0960	2.4453	2.6161	3.1595	2.9256	4.9969	4.9286	4.6005	4.3600
H7	4.1313	3.5860	3.2374	2.5172	2.1373	1.7679		1.0960	2.4453	3.1613	2.6172	2.9269	4.9981	4.6009	4.9295	4.3609
C8	3.5097	2.8310	2.5345	2.1755	1.4964	1.0960	1.0960		1.8778	2.9404	2.9403	2.8304	4.9870	4.5544	4.5545	4.2205
S9	4.1985	2.6934	3.1194	3.8196	2.8291	2.4453	2.4453	1.8778		2.4505	2.4505	1.8804	3.7691	2.9738	2.9737	2.7838
H10	6.1898	4.9673	5.1364	5.0161	4.3676	2.6161	3.1613	2.9404	2.4505		1.7770	1.0931	2.5141	3.0804	2.5187	2.1694
H11	6.1911	4.9689	5.1376	5.0162	4.3681	3.1595	2.6172	2.9403	2.4505	1.7770		1.0931	2.5142	2.5186	3.0804	2.1694
C12	5.9424	4.5627	4.8610	5.0052	4.2315	2.9256	2.9269	2.8304	1.8804	1.0931	1.0931		2.1568	2.1686	2.1686	1.5198
H13	7.9633	6.4129	6.8809	7.1620	6.3678	4.9969	4.9981	4.9870	3.7691	2.5141	2.5142	2.1568		1.7702	1.7702	1.0942
H14	7.0138	5.3381	5.9665	6.6452	5.7189	4.9286	4.6009	4.5544	2.9738	3.0804	2.5186	2.1686	1.7702		1.7699	1.0929
H15	7.0126	5.3366	5.9654	6.6450	5.7185	4.6005	4.9295	4.5545	2.9737	2.5187	3.0804	2.1686	1.7702	1.7699		1.0929
C16	6.9768	5.3688	5.9011	6.3812	5.5072	4.3600	4.3609	4.2205	2.7838	2.1694	2.1694	1.5198	1.0942	1.0929	1.0929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.468	H1	C3	C5	121.116
H2	C3	C5	122.417	C3	C5	H4	119.261
C3	C5	C8	127.117	H4	C5	C8	113.622
C5	C8	H6	110.106	C5	C8	H7	110.106
C5	C8	S9	113.477	H6	C8	H7	107.512
H6	C8	S9	107.712	H7	C8	S9	107.715
C8	S9	C12	97.725	S9	C12	H10	108.056
S9	C12	H11	108.057	S9	C12	C16	109.454
H10	C12	H11	108.752	H10	C12	C16	111.208
H11	C12	C16	111.208	C12	C16	H13	110.133
C12	C16	H14	111.154	C12	C16	H15	111.154
H13	C16	H14	108.074	H13	C16	H15	108.073
H14	C16	H15	108.140

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

using model chemistry: B1B95/6-31G

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	0.145
2	H	0.177
3	C	-0.323
4	H	0.154
5	C	-0.074
6	H	0.196
7	H	0.196
8	C	-0.600
9	S	0.234
10	H	0.187
11	H	0.187
12	C	-0.531
13	H	0.164
14	H	0.177
15	H	0.177
16	C	-0.463

	x	y	z	Total
	-0.552	2.002	0.002	2.076
CHELPG
AIM
ESP

	x	y	z
x	13.697	-0.616	-0.000
y	-0.616	10.342	-0.001
z	-0.000	-0.001	6.425

<r²>	301.131
(<r²>)^1/2	17.353

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

using model chemistry: B1B95/6-31G

States and conformations

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