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	hartrees
Energy at 0K	-594.839205
Energy at 298.15K	-594.849174
HF Energy	-594.839205
Nuclear repulsion energy	286.084798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3115	18.43
2	A'	3136	3037	3.45
3	A'	3120	3021	19.15
4	A'	3094	2996	27.08
5	A'	3029	2933	29.35
6	A'	3026	2930	28.18
7	A'	3002	2907	29.21
8	A'	1705	1651	25.76
9	A'	1514	1466	1.77
10	A'	1494	1446	2.76
11	A'	1470	1423	9.19
12	A'	1455	1408	6.83
13	A'	1414	1369	1.86
14	A'	1330	1288	3.44
15	A'	1307	1266	4.76
16	A'	1270	1229	42.80
17	A'	1082	1048	2.42
18	A'	1059	1025	1.86
19	A'	987	956	4.48
20	A'	934	905	3.30
21	A'	748	724	3.26
22	A'	683	661	1.50
23	A'	494	479	0.37
24	A'	320	310	0.69
25	A'	229	222	0.15
26	A'	114	111	0.21
27	A"	3106	3007	32.16
28	A"	3066	2969	6.39
29	A"	3032	2936	16.13
30	A"	1502	1454	7.32
31	A"	1267	1227	0.00
32	A"	1168	1131	2.51
33	A"	1039	1006	0.13
34	A"	1023	991	12.21
35	A"	951	921	36.35
36	A"	911	882	1.60
37	A"	782	757	3.00
38	A"	548	531	12.05
39	A"	234	226	0.12
40	A"	152	147	0.57
41	A"	64	62	0.01
42	A"	34	33	1.67

Atom	x (Å)	y (Å)	z (Å)
H1	-3.796	-1.180	0.000
H2	-2.650	0.267	0.000
C3	-2.777	-0.810	0.000
H4	-1.927	-2.719	0.000
C5	-1.747	-1.646	0.000
H6	0.189	-1.719	0.881
H7	0.189	-1.719	-0.881
C8	-0.292	-1.283	0.000
S9	0.000	0.514	0.000
H10	2.171	-0.043	0.886
H11	2.171	-0.043	-0.886
C12	1.823	0.494	0.000
H13	3.447	1.914	0.000
H14	2.017	2.468	-0.884
H15	2.017	2.468	0.884
C16	2.354	1.925	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8461	1.0835	2.4205	2.1015	4.1169	4.1169	3.5052	4.1566	6.1386	6.1386	5.8632	7.8757	6.9197	6.9197	6.8892
H2	1.8461		1.0843	3.0723	2.1158	3.5755	3.5755	2.8217	2.6612	4.9114	4.9114	4.4788	6.3149	5.2352	5.2352	5.2714
C3	1.0835	1.0843		2.0901	1.3276	3.2260	3.2260	2.5302	3.0768	5.0855	5.0855	4.7820	6.7940	5.8750	5.8750	5.8147
H4	2.4205	3.0723	2.0901		1.0880	2.5014	2.5014	2.1764	3.7639	4.9745	4.9745	4.9389	7.0955	6.5763	6.5763	6.3162
C5	2.1015	2.1158	1.3276	1.0880		2.1284	2.1284	1.4992	2.7779	4.3248	4.3248	4.1623	6.2964	5.6458	5.6458	5.4375
H6	4.1169	3.5755	3.2260	2.5014	2.1284		1.7628	1.0950	2.4085	2.5959	3.1403	2.8890	4.9588	4.8983	4.5690	4.3292
H7	4.1169	3.5755	3.2260	2.5014	2.1284	1.7628		1.0950	2.4085	3.1403	2.5959	2.8890	4.9588	4.5690	4.8983	4.3292
C8	3.5052	2.8217	2.5302	2.1764	1.4992	1.0950	1.0950		1.8206	2.8966	2.8966	2.7628	4.9193	4.4928	4.4928	4.1583
S9	4.1566	2.6612	3.0768	3.7639	2.7779	2.4085	2.4085	1.8206		2.4101	2.4101	1.8235	3.7202	2.9445	2.9445	2.7445
H10	6.1386	4.9114	5.0855	4.9745	4.3248	2.5959	3.1403	2.8966	2.4101		1.7713	1.0926	2.4982	3.0758	2.5154	2.1652
H11	6.1386	4.9114	5.0855	4.9745	4.3248	3.1403	2.5959	2.8966	2.4101	1.7713		1.0926	2.4982	2.5154	3.0758	2.1652
C12	5.8632	4.4788	4.7820	4.9389	4.1623	2.8890	2.8890	2.7628	1.8235	1.0926	1.0926		2.1568	2.1716	2.1716	1.5257
H13	7.8757	6.3149	6.7940	7.0955	6.2964	4.9588	4.9588	4.9193	3.7202	2.4982	2.4982	2.1568		1.7696	1.7696	1.0923
H14	6.9197	5.2352	5.8750	6.5763	5.6458	4.8983	4.5690	4.4928	2.9445	3.0758	2.5154	2.1716	1.7696		1.7689	1.0914
H15	6.9197	5.2352	5.8750	6.5763	5.6458	4.5690	4.8983	4.4928	2.9445	2.5154	3.0758	2.1716	1.7696	1.7689		1.0914
C16	6.8892	5.2714	5.8147	6.3162	5.4375	4.3292	4.3292	4.1583	2.7445	2.1652	2.1652	1.5257	1.0923	1.0914	1.0914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.763	H1	C3	C5	120.947
H2	C3	C5	122.290	C3	C5	H4	119.489
C3	C5	C8	126.926	H4	C5	C8	113.586
C5	C8	H6	109.270	C5	C8	H7	109.270
C5	C8	S9	113.247	H6	C8	H7	107.203
H6	C8	S9	108.836	H7	C8	S9	108.836
C8	S9	C12	98.606	S9	C12	H10	108.889
S9	C12	H11	108.889	S9	C12	C16	109.743
H10	C12	H11	108.312	H10	C12	C16	110.482
H11	C12	C16	110.482	C12	C16	H13	109.833
C12	C16	H14	111.061	C12	C16	H15	111.061
H13	C16	H14	108.264	H13	C16	H15	108.264
H14	C16	H15	108.265

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

using model chemistry: TPSSh/cc-pVTZ

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	0.095
2	H	0.096
3	C	-0.209
4	H	0.102
5	C	-0.135
6	H	0.080
7	H	0.080
8	C	-0.043
9	S	-0.127
10	H	0.080
11	H	0.080
12	C	-0.111
13	H	0.077
14	H	0.084
15	H	0.084
16	C	-0.230

	x	y	z	Total
	1.371	-1.127	0.000	1.774
CHELPG
AIM
ESP

	x	y	z
x	15.116	1.560	0.000
y	1.560	12.457	0.000
z	0.000	0.000	8.148

<r²>	294.461
(<r²>)^1/2	17.160

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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