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	hartrees
Energy at 0K	-594.700767
Energy at 298.15K	-594.710809
Nuclear repulsion energy	286.716199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3108	13.46
2	A	3148	3027	2.66
3	A	3132	3011	15.82
4	A	3111	2992	21.32
5	A	3041	2924	25.41
6	A	3036	2919	26.51
7	A	3014	2898	26.04
8	A	1717	1651	26.21
9	A	1497	1439	2.70
10	A	1480	1423	2.88
11	A	1455	1399	12.08
12	A	1444	1388	6.25
13	A	1404	1350	3.61
14	A	1328	1277	2.89
15	A	1309	1258	3.83
16	A	1273	1224	34.33
17	A	1085	1044	3.03
18	A	1064	1023	2.45
19	A	999	961	4.87
20	A	943	907	3.53
21	A	762	732	3.33
22	A	699	672	0.84
23	A	503	483	0.21
24	A	330	317	0.63
25	A	236	227	0.14
26	A	119	115	0.22
27	A	3120	3000	24.97
28	A	3078	2960	5.97
29	A	3046	2929	12.76
30	A	1485	1428	8.83
31	A	1262	1214	0.02
32	A	1172	1127	2.03
33	A	1041	1001	0.04
34	A	1023	984	10.81
35	A	951	915	40.05
36	A	910	875	2.23
37	A	788	757	3.83
38	A	553	531	12.95
39	A	236	227	0.11
40	A	154	148	0.60
41	A	66	64	0.04
42	A	36	35	1.68

Atom	x (Å)	y (Å)	z (Å)
H1	-3.787	-1.214	0.000
H2	-2.655	0.245	0.000
C3	-2.774	-0.832	0.000
H4	-1.911	-2.727	0.000
C5	-1.735	-1.654	0.000
H6	0.198	-1.711	0.879
H7	0.198	-1.711	-0.879
C8	-0.290	-1.277	0.000
S9	0.000	0.516	0.000
H10	2.169	-0.032	0.884
H11	2.169	-0.032	-0.884
C12	1.819	0.506	0.000
H13	3.434	1.933	0.000
H14	2.004	2.476	-0.883
H15	2.004	2.476	0.883
C16	2.343	1.931	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8470	1.0827	2.4104	2.0984	4.1112	4.1112	3.4975	4.1632	6.1357	6.1357	5.8641	7.8772	6.9231	6.9231	6.8895
H2	1.8470		1.0836	3.0643	2.1102	3.5693	3.5693	2.8123	2.6685	4.9115	4.9115	4.4815	6.3186	5.2401	5.2401	5.2742
C3	1.0827	1.0836		2.0829	1.3248	3.2219	3.2219	2.5236	3.0839	5.0843	5.0843	4.7840	6.7961	5.8778	5.8778	5.8151
H4	2.4104	3.0643	2.0829		1.0876	2.5007	2.5007	2.1751	3.7641	4.9687	4.9687	4.9364	7.0915	6.5710	6.5710	6.3085
C5	2.0984	2.1102	1.3248	1.0876		2.1246	2.1246	1.4936	2.7781	4.3188	4.3188	4.1592	6.2921	5.6406	5.6406	5.4299
H6	4.1112	3.5693	3.2219	2.5007	2.1246		1.7574	1.0951	2.4021	2.5887	3.1319	2.8836	4.9521	4.8882	4.5598	4.3173
H7	4.1112	3.5693	3.2219	2.5007	2.1246	1.7574		1.0951	2.4021	3.1319	2.5887	2.8836	4.9521	4.5598	4.8882	4.3173
C8	3.4975	2.8123	2.5236	2.1751	1.4936	1.0951	1.0951		1.8157	2.8941	2.8941	2.7617	4.9166	4.4860	4.4860	4.1501
S9	4.1632	2.6685	3.0839	3.7641	2.7781	2.4021	2.4021	1.8157		2.4050	2.4050	1.8192	3.7153	2.9391	2.9391	2.7373
H10	6.1357	4.9115	5.0843	4.9687	4.3188	2.5887	3.1319	2.8941	2.4050		1.7681	1.0923	2.4990	3.0722	2.5132	2.1604
H11	6.1357	4.9115	5.0843	4.9687	4.3188	3.1319	2.5887	2.8941	2.4050	1.7681		1.0923	2.4990	2.5132	3.0722	2.1604
C12	5.8641	4.4815	4.7840	4.9364	4.1592	2.8836	2.8836	2.7617	1.8192	1.0923	1.0923		2.1552	2.1665	2.1665	1.5185
H13	7.8772	6.3186	6.7961	7.0915	6.2921	4.9521	4.9521	4.9166	3.7153	2.4990	2.4990	2.1552		1.7663	1.7663	1.0917
H14	6.9231	5.2401	5.8778	6.5710	5.6406	4.8882	4.5598	4.4860	2.9391	3.0722	2.5132	2.1665	1.7663		1.7658	1.0911
H15	6.9231	5.2401	5.8778	6.5710	5.6406	4.5598	4.8882	4.4860	2.9391	2.5132	3.0722	2.1665	1.7663	1.7658		1.0911
C16	6.8895	5.2742	5.8151	6.3085	5.4299	4.3173	4.3173	4.1501	2.7373	2.1604	2.1604	1.5185	1.0917	1.0911	1.0911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.991	H1	C3	C5	120.962
H2	C3	C5	122.046	C3	C5	H4	119.070
C3	C5	C8	127.009	H4	C5	C8	113.920
C5	C8	H6	109.347	C5	C8	H7	109.347
C5	C8	S9	113.816	H6	C8	H7	106.717
H6	C8	S9	108.685	H7	C8	S9	108.685
C8	S9	C12	98.887	S9	C12	H10	108.811
S9	C12	H11	108.811	S9	C12	C16	109.862
H10	C12	H11	108.067	H10	C12	C16	110.618
H11	C12	C16	110.618	C12	C16	H13	110.243
C12	C16	H14	111.182	C12	C16	H15	111.182
H13	C16	H14	108.037	H13	C16	H15	108.037
H14	C16	H15	108.039

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

using model chemistry: B3PW91/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	0.113
2	H	0.115
3	C	-0.257
4	H	0.119
5	C	-0.142
6	H	0.099
7	H	0.099
8	C	-0.094
9	S	-0.103
10	H	0.099
11	H	0.099
12	C	-0.161
13	H	0.095
14	H	0.101
15	H	0.101
16	C	-0.284

	x	y	z	Total
	1.397	-1.117	0.000	1.789
CHELPG
AIM
ESP

<r²>	293.645
(<r²>)^1/2	17.136

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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