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	hartrees
Energy at 0K	-594.647779
Energy at 298.15K	-594.657804
Nuclear repulsion energy	287.331203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3117	17.21
2	A	3170	3036	1.91
3	A	3154	3021	16.13
4	A	3152	3019	20.55
5	A	3144	3011	18.87
6	A	3106	2974	6.48
7	A	3066	2936	13.00
8	A	3062	2933	22.98
9	A	3055	2926	22.78
10	A	3027	2899	24.83
11	A	1736	1663	20.93
12	A	1497	1434	1.77
13	A	1485	1422	6.96
14	A	1478	1416	3.02
15	A	1455	1393	9.31
16	A	1444	1383	5.86
17	A	1401	1342	1.76
18	A	1324	1268	4.84
19	A	1306	1251	4.87
20	A	1270	1216	42.13
21	A	1257	1204	0.00
22	A	1169	1119	1.19
23	A	1085	1040	2.31
24	A	1062	1017	3.06
25	A	1038	994	0.03
26	A	1027	983	8.54
27	A	1003	960	3.62
28	A	949	909	3.13
29	A	947	907	32.76
30	A	913	874	0.84
31	A	783	750	3.79
32	A	767	735	3.04
33	A	713	683	0.63
34	A	548	525	9.40
35	A	503	482	0.25
36	A	328	314	0.59
37	A	238	228	0.12
38	A	238	228	0.28
39	A	150	144	0.71
40	A	118	113	0.27
41	A	73	70	0.08
42	A	36	35	1.71

Atom	x (Å)	y (Å)	z (Å)
H1	3.838	-1.023	0.000
H2	2.102	-1.645	0.000
C3	2.779	-0.798	0.000
H4	3.068	1.268	-0.000
C5	2.345	0.454	0.000
H6	0.743	1.544	0.879
H7	0.744	1.544	-0.879
C8	0.923	0.914	-0.000
S9	-0.278	-0.438	-0.000
H10	-1.790	1.200	0.885
H11	-1.791	1.201	-0.884
C12	-1.791	0.558	0.000
H13	-3.924	0.242	0.000
H14	-3.018	-0.993	-0.884
H15	-3.018	-0.993	0.883
C16	-3.007	-0.352	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8446	1.0833	2.4163	2.1004	4.1155	4.1155	3.4996	4.1580	6.1164	6.1167	5.8471	7.8648	6.9130	6.9130	6.8786
H2	1.8446		1.0842	3.0685	2.1134	3.5754	3.5755	2.8168	2.6687	4.9019	4.9023	4.4729	6.3144	5.2362	5.2360	5.2703
C3	1.0833	1.0842		2.0856	1.3252	3.2244	3.2245	2.5242	3.0781	5.0650	5.0653	4.7666	6.7829	5.8668	5.8668	5.8033
H4	2.4163	3.0685	2.0856		1.0880	2.5008	2.5008	2.1742	3.7560	4.9394	4.9393	4.9110	7.0672	6.5522	6.5525	6.2879
C5	2.1004	2.1134	1.3252	1.0880		2.1271	2.1271	1.4944	2.7711	4.2948	4.2948	4.1377	6.2730	5.6249	5.6251	5.4132
H6	4.1155	3.5754	3.2244	2.5008	2.1271		1.7579	1.0963	2.3962	2.5571	3.1058	2.8577	4.9245	4.8669	4.5369	4.2934
H7	4.1155	3.5755	3.2245	2.5008	2.1271	1.7579		1.0963	2.3962	3.1069	2.5573	2.8582	4.9248	4.5366	4.8674	4.2937
C8	3.4996	2.8168	2.5242	2.1742	1.4944	1.0963	1.0963		1.8081	2.8689	2.8687	2.7375	4.8936	4.4662	4.4665	4.1293
S9	4.1580	2.6687	3.0781	3.7560	2.7711	2.3962	2.3962	1.8081		2.3987	2.3987	1.8110	3.7086	2.9316	2.9318	2.7305
H10	6.1164	4.9019	5.0650	4.9394	4.2948	2.5571	3.1069	2.8689	2.3987		1.7692	1.0934	2.5007	3.0733	2.5136	2.1618
H11	6.1167	4.9023	5.0653	4.9393	4.2948	3.1058	2.5573	2.8687	2.3987	1.7692		1.0935	2.5005	2.5136	3.0733	2.1618
C12	5.8471	4.4729	4.7666	4.9110	4.1377	2.8577	2.8582	2.7375	1.8110	1.0934	1.0935		2.1563	2.1660	2.1660	1.5190
H13	7.8648	6.3144	6.7829	7.0672	6.2730	4.9245	4.9248	4.8936	3.7086	2.5007	2.5005	2.1563		1.7684	1.7685	1.0922
H14	6.9130	5.2362	5.8668	6.5522	5.6249	4.8669	4.5366	4.4662	2.9316	3.0733	2.5136	2.1660	1.7684		1.7674	1.0918
H15	6.9130	5.2360	5.8668	6.5525	5.6251	4.5369	4.8674	4.4665	2.9318	2.5136	3.0733	2.1660	1.7685	1.7674		1.0918
C16	6.8786	5.2703	5.8033	6.2879	5.4132	4.2934	4.2937	4.1293	2.7305	2.1618	2.1618	1.5190	1.0922	1.0918	1.0918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.644	H1	C3	C5	121.074
H2	C3	C5	122.282	C3	C5	H4	119.266
C3	C5	C8	126.976	H4	C5	C8	113.758
C5	C8	H6	109.426	C5	C8	H7	109.425
C5	C8	S9	113.755	H6	C8	H7	106.596
H6	C8	S9	108.695	H7	C8	S9	108.694
C8	S9	C12	98.294	S9	C12	H10	108.835
S9	C12	H11	108.832	S9	C12	C16	109.855
H10	C12	H11	108.000	H10	C12	C16	110.634
H11	C12	C16	110.631	C12	C16	H13	110.261
C12	C16	H14	111.060	C12	C16	H15	111.063
H13	C16	H14	108.134	H13	C16	H15	108.141
H14	C16	H15	108.072

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.122
2	H	0.146
3	C	-0.322
4	H	0.109
5	C	-0.022
6	H	0.142
7	H	0.142
8	C	-0.263
9	S	-0.114
10	H	0.133
11	H	0.133
12	C	-0.215
13	H	0.131
14	H	0.146
15	H	0.146
16	C	-0.412

	x	y	z	Total
	-0.523	1.714	0.001	1.792
CHELPG
AIM
ESP

	x	y	z
x	14.288	-0.550	0.000
y	-0.550	10.676	-0.000
z	0.000	-0.000	7.423

<r²>	291.616
(<r²>)^1/2	17.077

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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