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	hartrees
Energy at 0K	-594.822207
Energy at 298.15K	-594.832243
Nuclear repulsion energy	285.737505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3112	13.51
2	A	3140	3036	2.39
3	A	3119	3016	16.13
4	A	3090	2988	23.52
5	A	3029	2929	26.79
6	A	3022	2922	27.52
7	A	3000	2901	25.61
8	A	1706	1650	29.19
9	A	1506	1457	2.74
10	A	1490	1440	3.11
11	A	1467	1419	10.99
12	A	1454	1406	6.53
13	A	1414	1367	2.40
14	A	1335	1291	3.15
15	A	1313	1270	4.16
16	A	1277	1234	35.87
17	A	1087	1051	3.34
18	A	1064	1029	1.15
19	A	989	956	4.74
20	A	933	903	3.48
21	A	751	726	2.59
22	A	684	662	1.30
23	A	501	484	0.32
24	A	332	321	0.53
25	A	239	231	0.16
26	A	121	117	0.23
27	A	3100	2997	26.02
28	A	3060	2959	4.93
29	A	3028	2928	10.55
30	A	1495	1446	8.98
31	A	1267	1225	0.00
32	A	1178	1140	2.17
33	A	1045	1010	0.03
34	A	1025	991	10.15
35	A	959	927	40.10
36	A	912	882	1.74
37	A	790	764	3.28
38	A	556	538	13.66
39	A	235	227	0.08
40	A	152	147	0.51
41	A	67	65	0.04
42	A	38	37	1.69

Atom	x (Å)	y (Å)	z (Å)
H1	-3.794	-1.251	0.000
H2	-2.687	0.220	0.000
C3	-2.787	-0.857	0.000
H4	-1.900	-2.741	0.000
C5	-1.738	-1.667	0.000
H6	0.199	-1.711	0.878
H7	0.199	-1.711	-0.878
C8	-0.290	-1.278	0.000
S9	0.000	0.521	0.000
H10	2.176	-0.020	0.883
H11	2.176	-0.020	-0.883
C12	1.825	0.517	0.000
H13	3.441	1.947	0.000
H14	2.013	2.492	-0.882
H15	2.013	2.492	0.882
C16	2.350	1.948	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8421	1.0815	2.4096	2.0983	4.1143	4.1143	3.5046	4.1876	6.1597	6.1597	5.8908	7.9109	6.9656	6.9656	6.9275
H2	1.8421		1.0820	3.0642	2.1125	3.5813	3.5813	2.8267	2.7033	4.9480	4.9480	4.5212	6.3664	5.2941	5.2941	5.3248
C3	1.0815	1.0820		2.0825	1.3259	3.2276	3.2276	2.5327	3.1091	5.1104	5.1104	4.8124	6.8306	5.9194	5.9194	5.8533
H4	2.4096	3.0642	2.0825		1.0865	2.4982	2.4982	2.1760	3.7750	4.9805	4.9805	4.9490	7.1074	6.5941	6.5941	6.3290
C5	2.0983	2.1125	1.3259	1.0865		2.1267	2.1267	1.4991	2.7936	4.3371	4.3371	4.1785	6.3152	5.6696	5.6696	5.4568
H6	4.1143	3.5813	3.2276	2.4982	2.1267		1.7562	1.0940	2.4059	2.6016	3.1417	2.8940	4.9661	4.9043	4.5774	4.3339
H7	4.1143	3.5813	3.2276	2.4982	2.1267	1.7562		1.0940	2.4059	3.1417	2.6016	2.8940	4.9661	4.5774	4.9043	4.3339
C8	3.5046	2.8267	2.5327	2.1760	1.4991	1.0940	1.0940		1.8219	2.9059	2.9059	2.7737	4.9319	4.5052	4.5052	4.1686
S9	4.1876	2.7033	3.1091	3.7750	2.7936	2.4059	2.4059	1.8219		2.4097	2.4097	1.8249	3.7252	2.9527	2.9527	2.7497
H10	6.1597	4.9480	5.1104	4.9805	4.3371	2.6016	3.1417	2.9059	2.4097		1.7663	1.0912	2.4997	3.0744	2.5168	2.1635
H11	6.1597	4.9480	5.1104	4.9805	4.3371	3.1417	2.6016	2.9059	2.4097	1.7663		1.0912	2.4997	2.5168	3.0744	2.1635
C12	5.8908	4.5212	4.8124	4.9490	4.1785	2.8940	2.8940	2.7737	1.8249	1.0912	1.0912		2.1584	2.1717	2.1717	1.5245
H13	7.9109	6.3664	6.8306	7.1074	6.3152	4.9661	4.9661	4.9319	3.7252	2.4997	2.4997	2.1584		1.7648	1.7648	1.0909
H14	6.9656	5.2941	5.9194	6.5941	5.6696	4.9043	4.5774	4.5052	2.9527	3.0744	2.5168	2.1717	1.7648		1.7650	1.0902
H15	6.9656	5.2941	5.9194	6.5941	5.6696	4.5774	4.9043	4.5052	2.9527	2.5168	3.0744	2.1717	1.7648	1.7650		1.0902
C16	6.9275	5.3248	5.8533	6.3290	5.4568	4.3339	4.3339	4.1686	2.7497	2.1635	2.1635	1.5245	1.0909	1.0902	1.0902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.729	H1	C3	C5	120.954
H2	C3	C5	122.317	C3	C5	H4	119.034
C3	C5	C8	127.311	H4	C5	C8	113.655
C5	C8	H6	109.205	C5	C8	H7	109.205
C5	C8	S9	114.185	H6	C8	H7	106.764
H6	C8	S9	108.610	H7	C8	S9	108.610
C8	S9	C12	99.031	S9	C12	H10	108.833
S9	C12	H11	108.833	S9	C12	C16	110.036
H10	C12	H11	108.063	H10	C12	C16	110.511
H11	C12	C16	110.511	C12	C16	H13	110.126
C12	C16	H14	111.226	C12	C16	H15	111.226
H13	C16	H14	108.025	H13	C16	H15	108.025
H14	C16	H15	108.091

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.148
2	H	0.145
3	C	-0.267
4	H	0.130
5	C	-0.208
6	H	0.167
7	H	0.167
8	C	-0.044
9	S	-0.387
10	H	0.168
11	H	0.168
12	C	-0.127
13	H	0.148
14	H	0.165
15	H	0.165
16	C	-0.537

	x	y	z	Total
	1.422	-1.103	0.000	1.800
CHELPG
AIM
ESP

	x	y	z
x	15.592	1.618	0.000
y	1.618	12.987	0.000
z	0.000	0.000	9.681

<r²>	296.806
(<r²>)^1/2	17.228

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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