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	hartrees
Energy at 0K	-594.294351
Energy at 298.15K	-594.304378
HF Energy	-594.038611
Nuclear repulsion energy	285.251158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3118	18.58
2	A'	3204	3041	3.35
3	A'	3179	3018	19.71
4	A'	3162	3002	23.82
5	A'	3089	2932	23.85
6	A'	3083	2926	27.02
7	A'	3059	2904	27.17
8	A'	1738	1649	17.67
9	A'	1555	1476	1.67
10	A'	1540	1462	3.63
11	A'	1521	1443	10.75
12	A'	1488	1413	4.88
13	A'	1459	1385	2.32
14	A'	1366	1297	4.18
15	A'	1351	1282	11.34
16	A'	1324	1257	40.75
17	A'	1112	1055	4.13
18	A'	1092	1036	1.39
19	A'	1018	966	3.62
20	A'	954	906	2.21
21	A'	769	730	2.68
22	A'	709	673	1.13
23	A'	508	482	0.31
24	A'	339	322	0.73
25	A'	247	234	0.18
26	A'	126	120	0.25
27	A"	3172	3011	26.82
28	A"	3129	2970	9.11
29	A"	3096	2938	17.84
30	A"	1543	1465	7.17
31	A"	1302	1235	0.00
32	A"	1208	1147	1.39
33	A"	1082	1027	0.09
34	A"	1031	979	14.09
35	A"	952	903	4.95
36	A"	939	891	32.46
37	A"	813	771	4.03
38	A"	553	525	10.52
39	A"	253	240	0.10
40	A"	133	126	0.66
41	A"	63	60	0.15
42	A"	18	17	1.86

Atom	x (Å)	y (Å)	z (Å)
H1	-3.779	-1.184	0.000
H2	-2.689	0.237	0.000
C3	-2.812	-0.796	0.000
H4	-1.960	-2.649	0.000
C5	-1.761	-1.625	0.000
H6	0.147	-1.651	0.892
H7	0.147	-1.651	-0.892
C8	-0.331	-1.230	0.000
S9	0.000	0.558	0.000
H10	2.133	-0.109	0.892
H11	2.133	-0.109	-0.892
C12	1.811	0.433	0.000
H13	3.528	1.749	0.000
H14	2.129	2.379	-0.894
H15	2.129	2.379	0.894
C16	2.441	1.832	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.7902	1.0418	2.3354	2.0648	4.0523	4.0523	3.4474	4.1605	6.0740	6.0740	5.8184	7.8735	6.9564	6.9564	6.9121
H2	1.7902		1.0397	2.9769	2.0799	3.5217	3.5217	2.7768	2.7083	4.9158	4.9158	4.5042	6.3988	5.3481	5.3481	5.3725
C3	1.0418	1.0397		2.0400	1.3381	3.2061	3.2061	2.5181	3.1205	5.0709	5.0709	4.7830	6.8317	5.9404	5.9404	5.8733
H4	2.3354	2.9769	2.0400		1.0439	2.4962	2.4962	2.1606	3.7588	4.8992	4.8992	4.8705	7.0336	6.5428	6.5428	6.2812
C5	2.0648	2.0799	1.3381	1.0439		2.1063	2.1063	1.4834	2.8045	4.2727	4.2727	4.1224	6.2740	5.6537	5.6537	5.4413
H6	4.0523	3.5217	3.2061	2.4962	2.1063		1.7835	1.0960	2.3866	2.5146	3.0828	2.8122	4.8777	4.8334	4.4916	4.2651
H7	4.0523	3.5217	3.2061	2.4962	2.1063	1.7835		1.0960	2.3866	3.0828	2.5146	2.8122	4.8777	4.4916	4.8334	4.2651
C8	3.4474	2.7768	2.5181	2.1606	1.4834	1.0960	1.0960		1.8181	2.8502	2.8502	2.7119	4.8757	4.4586	4.4586	4.1306
S9	4.1605	2.7083	3.1205	3.7588	2.8045	2.3866	2.3866	1.8181		2.4058	2.4058	1.8150	3.7241	2.9409	2.9409	2.7536
H10	6.0740	4.9158	5.0709	4.8992	4.2727	2.5146	3.0828	2.8502	2.4058		1.7834	1.0920	2.4889	3.0625	2.4883	2.1579
H11	6.0740	4.9158	5.0709	4.8992	4.2727	3.0828	2.5146	2.8502	2.4058	1.7834		1.0920	2.4889	2.4883	3.0625	2.1579
C12	5.8184	4.5042	4.7830	4.8705	4.1224	2.8122	2.8122	2.7119	1.8150	1.0920	1.0920		2.1638	2.1652	2.1652	1.5343
H13	7.8735	6.3988	6.8317	7.0336	6.2740	4.8777	4.8777	4.8757	3.7241	2.4889	2.4889	2.1638		1.7763	1.7763	1.0905
H14	6.9564	5.3481	5.9404	6.5428	5.6537	4.8334	4.4916	4.4586	2.9409	3.0625	2.4883	2.1652	1.7763		1.7873	1.0936
H15	6.9564	5.3481	5.9404	6.5428	5.6537	4.4916	4.8334	4.4586	2.9409	2.4883	3.0625	2.1652	1.7763	1.7873		1.0936
C16	6.9121	5.3725	5.8733	6.2812	5.4413	4.2651	4.2651	4.1306	2.7536	2.1579	2.1579	1.5343	1.0905	1.0936	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	118.640	H1	C3	C5	119.845
H2	C3	C5	121.514	C3	C5	H4	117.296
C3	C5	C8	126.288	H4	C5	C8	116.416
C5	C8	H6	108.557	C5	C8	H7	108.557
C5	C8	S9	115.933	H6	C8	H7	108.906
H6	C8	S9	107.360	H7	C8	S9	107.360
C8	S9	C12	96.565	S9	C12	H10	109.161
S9	C12	H11	109.161	S9	C12	C16	110.318
H10	C12	H11	109.485	H10	C12	C16	109.350
H11	C12	C16	109.350	C12	C16	H13	109.894
C12	C16	H14	109.826	C12	C16	H15	109.826
H13	C16	H14	108.832	H13	C16	H15	108.832
H14	C16	H15	109.608

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

using model chemistry: B2PLYP/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	0.158
2	H	0.183
3	C	-0.360
4	H	0.156
5	C	-0.095
6	H	0.183
7	H	0.183
8	C	-0.472
9	S	0.112
10	H	0.174
11	H	0.174
12	C	-0.425
13	H	0.161
14	H	0.172
15	H	0.172
16	C	-0.476

	x	y	z
x	12.938	1.156	0.000
y	1.156	10.597	0.000
z	0.000	0.000	6.665

<r²>	296.590
(<r²>)^1/2	17.222

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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