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	hartrees
Energy at 0K	-592.731857
Energy at 298.15K	-592.742290
HF Energy	-592.731857
Nuclear repulsion energy	285.923760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3380	3071	18.19
2	A	3303	3001	6.59
3	A	3281	2981	20.31
4	A	3234	2939	44.88
5	A	3192	2900	33.01
6	A	3178	2888	24.22
7	A	3172	2882	36.73
8	A	1848	1680	27.16
9	A	1623	1475	1.97
10	A	1616	1468	2.15
11	A	1599	1453	9.09
12	A	1576	1432	6.85
13	A	1541	1400	1.48
14	A	1454	1321	5.14
15	A	1439	1308	5.85
16	A	1413	1284	54.04
17	A	1178	1070	3.93
18	A	1153	1048	1.21
19	A	1054	958	3.31
20	A	992	902	2.93
21	A	817	743	1.62
22	A	749	681	3.28
23	A	543	493	0.76
24	A	358	325	0.62
25	A	260	236	0.19
26	A	133	121	0.20
27	A	3252	2954	52.92
28	A	3227	2932	0.21
29	A	3213	2920	18.85
30	A	1612	1465	7.92
31	A	1376	1250	0.00
32	A	1295	1176	3.07
33	A	1138	1034	0.00
34	A	1123	1020	7.44
35	A	1075	977	62.60
36	A	999	908	1.14
37	A	850	772	2.11
38	A	605	549	12.79
39	A	258	234	0.19
40	A	141	128	0.57
41	A	73	66	0.24
42	A	37	34	2.10

Atom	x (Å)	y (Å)	z (Å)
H1	-3.758	-1.261	0.000
H2	-2.718	0.178	0.000
C3	-2.810	-0.849	0.000
H4	-1.927	-2.664	0.000
C5	-1.749	-1.644	0.000
H6	0.151	-1.642	0.888
H7	0.151	-1.642	-0.888
C8	-0.326	-1.228	0.000
S9	0.000	0.559	0.000
H10	2.136	-0.074	0.887
H11	2.136	-0.074	-0.887
C12	1.811	0.461	0.000
H13	3.509	1.793	0.000
H14	2.109	2.406	-0.890
H15	2.109	2.406	0.890
C16	2.425	1.864	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.7757	1.0338	2.3072	2.0453	4.0272	4.0272	3.4321	4.1757	6.0781	6.0781	5.8293	7.8830	6.9759	6.9759	6.9286
H2	1.7757		1.0311	2.9505	2.0636	3.5121	3.5121	2.7746	2.7446	4.9413	4.9413	4.5378	6.4330	5.3903	5.3903	5.4128
C3	1.0338	1.0311		2.0189	1.3258	3.1919	3.1919	2.5127	3.1430	5.0849	5.0849	4.8031	6.8492	5.9652	5.9652	5.8968
H4	2.3072	2.9505	2.0189		1.0359	2.4804	2.4804	2.1505	3.7552	4.8997	4.8997	4.8722	7.0299	6.5413	6.5413	6.2811
C5	2.0453	2.0636	1.3258	1.0359		2.0976	2.0976	1.4823	2.8126	4.2835	4.2835	4.1356	6.2818	5.6637	5.6637	5.4528
H6	4.0272	3.5121	3.1919	2.4804	2.0976		1.7753	1.0897	2.3779	2.5296	3.0902	2.8221	4.8850	4.8352	4.4966	4.2724
H7	4.0272	3.5121	3.1919	2.4804	2.0976	1.7753		1.0897	2.3779	3.0902	2.5296	2.8221	4.8850	4.4966	4.8352	4.2724
C8	3.4321	2.7746	2.5127	2.1505	1.4823	1.0897	1.0897		1.8164	2.8608	2.8608	2.7241	4.8825	4.4643	4.4643	4.1395
S9	4.1757	2.7446	3.1430	3.7552	2.8126	2.3779	2.3779	1.8164		2.3982	2.3982	1.8135	3.7197	2.9414	2.9414	2.7544
H10	6.0781	4.9413	5.0849	4.8997	4.2835	2.5296	3.0902	2.8608	2.3982		1.7745	1.0860	2.4816	3.0513	2.4804	2.1513
H11	6.0781	4.9413	5.0849	4.8997	4.2835	3.0902	2.5296	2.8608	2.3982	1.7745		1.0860	2.4816	2.4804	3.0513	2.1513
C12	5.8293	4.5378	4.8031	4.8722	4.1356	2.8221	2.8221	2.7241	1.8135	1.0860	1.0860		2.1584	2.1598	2.1598	1.5320
H13	7.8830	6.4330	6.8492	7.0299	6.2818	4.8850	4.8850	4.8825	3.7197	2.4816	2.4816	2.1584		1.7685	1.7685	1.0858
H14	6.9759	5.3903	5.9652	6.5413	5.6637	4.8352	4.4966	4.4643	2.9414	3.0513	2.4804	2.1598	1.7685		1.7799	1.0890
H15	6.9759	5.3903	5.9652	6.5413	5.6637	4.4966	4.8352	4.4643	2.9414	2.4804	3.0513	2.1598	1.7685	1.7799		1.0890
C16	6.9286	5.4128	5.8968	6.2811	5.4528	4.2724	4.2724	4.1395	2.7544	2.1513	2.1513	1.5320	1.0858	1.0890	1.0890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	118.621	H1	C3	C5	119.663
H2	C3	C5	121.716	C3	C5	H4	116.955
C3	C5	C8	126.874	H4	C5	C8	116.171
C5	C8	H6	108.317	C5	C8	H7	108.317
C5	C8	S9	116.634	H6	C8	H7	109.094
H6	C8	S9	107.151	H7	C8	S9	107.151
C8	S9	C12	97.259	S9	C12	H10	109.018
S9	C12	H11	109.018	S9	C12	C16	110.557
H10	C12	H11	109.569	H10	C12	C16	109.332
H11	C12	C16	109.332	C12	C16	H13	109.907
C12	C16	H14	109.826	C12	C16	H15	109.826
H13	C16	H14	108.819	H13	C16	H15	108.819
H14	C16	H15	109.622

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

using model chemistry: HF/TZVP

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	0.104
2	H	0.124
3	C	-0.240
4	H	0.117
5	C	-0.139
6	H	0.097
7	H	0.097
8	C	-0.125
9	S	-0.091
10	H	0.087
11	H	0.087
12	C	-0.138
13	H	0.088
14	H	0.088
15	H	0.088
16	C	-0.244

	x	y	z	Total
	1.500	-1.266	0.000	1.963
CHELPG
AIM
ESP

	x	y	z
x	13.745	0.922	0.000
y	0.922	11.371	0.000
z	0.000	0.000	7.905

<r²>	297.561
(<r²>)^1/2	17.250

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

using model chemistry: HF/TZVP

States and conformations

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