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	hartrees
Energy at 0K	-594.594048
Energy at 298.15K	-594.604065
Nuclear repulsion energy	285.396373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3118	19.07
2	A	3179	3041	3.27
3	A	3156	3019	20.37
4	A	3151	3014	25.66
5	A	3141	3005	22.51
6	A	3105	2971	8.95
7	A	3067	2934	16.96
8	A	3065	2933	25.11
9	A	3058	2926	27.98
10	A	3031	2899	27.85
11	A	1743	1667	20.95
12	A	1529	1463	2.53
13	A	1519	1453	8.65
14	A	1514	1448	3.28
15	A	1491	1426	11.86
16	A	1466	1403	5.30
17	A	1436	1374	3.89
18	A	1347	1289	4.39
19	A	1334	1277	7.22
20	A	1302	1246	40.93
21	A	1282	1226	0.04
22	A	1198	1146	1.20
23	A	1099	1052	4.55
24	A	1079	1033	1.86
25	A	1064	1018	0.07
26	A	1024	979	13.51
27	A	1011	968	4.62
28	A	950	909	2.62
29	A	942	902	35.49
30	A	928	888	7.23
31	A	801	766	5.31
32	A	766	733	3.63
33	A	706	675	1.00
34	A	549	525	12.32
35	A	504	482	0.21
36	A	334	320	0.81
37	A	248	238	0.09
38	A	241	231	0.17
39	A	144	138	0.83
40	A	124	118	0.27
41	A	71	68	0.19
42	A	27	25	1.81

Atom	x (Å)	y (Å)	z (Å)
H1	3.871	-1.017	0.000
H2	2.135	-1.655	0.000
C3	2.806	-0.800	0.000
H4	3.086	1.273	0.000
C5	2.363	0.456	0.000
H6	0.761	1.551	0.881
H7	0.761	1.551	-0.881
C8	0.935	0.917	-0.000
S9	-0.283	-0.440	-0.000
H10	-1.816	1.206	0.887
H11	-1.817	1.206	-0.887
C12	-1.810	0.560	0.000
H13	-3.948	0.244	0.000
H14	-3.043	-0.996	-0.887
H15	-3.043	-0.996	0.887
C16	-3.029	-0.353	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8496	1.0866	2.4204	2.1077	4.1281	4.1282	3.5152	4.1941	6.1703	6.1704	5.8960	7.9198	6.9708	6.9707	6.9322
H2	1.8496		1.0872	3.0786	2.1231	3.5976	3.5976	2.8381	2.7066	4.9584	4.9585	4.5248	6.3725	5.2948	5.2947	5.3260
C3	1.0866	1.0872		2.0915	1.3315	3.2381	3.2382	2.5392	3.1105	5.1164	5.1165	4.8126	6.8343	5.9194	5.9194	5.8527
H4	2.4204	3.0786	2.0915		1.0913	2.5023	2.5022	2.1801	3.7798	4.9826	4.9826	4.9479	7.1087	6.5956	6.5955	6.3281
C5	2.1077	2.1231	1.3315	1.0913		2.1313	2.1313	1.5002	2.7936	4.3377	4.3378	4.1743	6.3142	5.6673	5.6673	5.4526
H6	4.1281	3.5976	3.2381	2.5023	2.1313		1.7628	1.0996	2.4144	2.6002	3.1444	2.8926	4.9652	4.9072	4.5776	4.3321
H7	4.1282	3.5976	3.2382	2.5022	2.1313	1.7628		1.0996	2.4144	3.1445	2.6003	2.8927	4.9654	4.5777	4.9073	4.3322
C8	3.5152	2.8381	2.5392	2.1801	1.5002	1.0996	1.0996		1.8237	2.9055	2.9055	2.7685	4.9292	4.5025	4.5025	4.1632
S9	4.1941	2.7066	3.1105	3.7798	2.7936	2.4144	2.4144	1.8237		2.4176	2.4176	1.8253	3.7278	2.9516	2.9516	2.7475
H10	6.1703	4.9584	5.1164	4.9826	4.3377	2.6002	3.1445	2.9055	2.4176		1.7734	1.0967	2.5006	3.0816	2.5203	2.1652
H11	6.1704	4.9585	5.1165	4.9826	4.3378	3.1444	2.6003	2.9055	2.4176	1.7734		1.0967	2.5006	2.5203	3.0816	2.1652
C12	5.8960	4.5248	4.8126	4.9479	4.1743	2.8926	2.8927	2.7685	1.8253	1.0967	1.0967		2.1609	2.1745	2.1745	1.5236
H13	7.9198	6.3725	6.8343	7.1087	6.3142	4.9652	4.9654	4.9292	3.7278	2.5006	2.5006	2.1609		1.7728	1.7727	1.0957
H14	6.9708	5.2948	5.9194	6.5956	5.6673	4.9072	4.5777	4.5025	2.9516	3.0816	2.5203	2.1745	1.7728		1.7731	1.0950
H15	6.9707	5.2947	5.9194	6.5955	5.6673	4.5776	4.9073	4.5025	2.9516	2.5203	3.0816	2.1745	1.7727	1.7731		1.0950
C16	6.9322	5.3260	5.8527	6.3281	5.4526	4.3321	4.3322	4.1632	2.7475	2.1652	2.1652	1.5236	1.0957	1.0950	1.0950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.607	H1	C3	C5	120.964
H2	C3	C5	122.430	C3	C5	H4	119.040
C3	C5	C8	127.352	H4	C5	C8	113.608
C5	C8	H6	109.161	C5	C8	H7	109.161
C5	C8	S9	114.029	H6	C8	H7	106.563
H6	C8	S9	108.831	H7	C8	S9	108.831
C8	S9	C12	98.702	S9	C12	H10	109.105
S9	C12	H11	109.104	S9	C12	C16	109.923
H10	C12	H11	107.903	H10	C12	C16	110.381
H11	C12	C16	110.381	C12	C16	H13	110.096
C12	C16	H14	111.219	C12	C16	H15	111.219
H13	C16	H14	108.034	H13	C16	H15	108.034
H14	C16	H15	108.119

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.166	0.167
2	H	0.191	0.209
3	C	-0.379	-0.436
4	H	0.164	0.093
5	C	-0.091	0.016
6	H	0.200	0.129
7	H	0.200	0.129
8	C	-0.515	-0.208
9	S	0.114	-0.276
10	H	0.190	0.054
11	H	0.190	0.054
12	C	-0.461	0.058
13	H	0.178	0.059
14	H	0.189	0.093
15	H	0.189	0.093
16	C	-0.524	-0.237

	x	y	z	Total
	-0.516	1.787	0.000	1.859
CHELPG
AIM
ESP	-0.533	1.756	0.000	1.835

<r²>	295.973
(<r²>)^1/2	17.204

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

using model chemistry: B3PW91/6-31G*

States and conformations

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