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	hartrees
Energy at 0K	-592.566505
Energy at 298.15K	-592.576415
Nuclear repulsion energy	288.327626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3126	9.61
2	A	3091	3033	3.97
3	A	3085	3027	10.68
4	A	3083	3025	7.32
5	A	2995	2939	15.98
6	A	2972	2917	20.72
7	A	2943	2888	24.26
8	A	1709	1677	22.63
9	A	1449	1422	4.54
10	A	1430	1403	3.20
11	A	1398	1372	15.79
12	A	1386	1360	6.11
13	A	1356	1330	10.91
14	A	1270	1246	4.63
15	A	1267	1243	2.58
16	A	1226	1203	28.44
17	A	1077	1057	2.34
18	A	1035	1016	6.54
19	A	988	970	4.99
20	A	941	923	3.07
21	A	761	747	6.39
22	A	706	693	0.13
23	A	498	488	0.28
24	A	329	323	1.11
25	A	241	236	0.27
26	A	118	116	0.23
27	A	3084	3026	11.82
28	A	3023	2966	7.60
29	A	2980	2925	11.70
30	A	1433	1407	11.72
31	A	1214	1191	0.05
32	A	1114	1093	0.85
33	A	1008	989	0.13
34	A	974	956	11.90
35	A	895	878	26.26
36	A	878	861	15.56
37	A	769	755	7.01
38	A	529	519	14.30
39	A	248	244	0.08
40	A	167	164	1.12
41	A	62	61	0.09
42	A	28	28	1.68

Atom	x (Å)	y (Å)	z (Å)
H1	-3.798	-1.054	0.000
H2	-2.563	0.351	0.000
C3	-2.754	-0.730	0.000
H4	-1.971	-2.683	0.000
C5	-1.752	-1.606	0.000
H6	0.184	-1.712	0.886
H7	0.184	-1.712	-0.886
C8	-0.310	-1.263	0.000
S9	0.000	0.517	0.000
H10	2.145	-0.115	0.892
H11	2.145	-0.115	-0.892
C12	1.807	0.444	0.000
H13	3.467	1.826	0.000
H14	2.035	2.404	-0.890
H15	2.035	2.404	0.890
C16	2.365	1.844	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8704	1.0937	2.4483	2.1193	4.1321	4.1321	3.4949	4.1101	6.0827	6.0827	5.8017	7.8151	6.8387	6.8387	6.8108
H2	1.8704		1.0973	3.0914	2.1183	3.5481	3.5481	2.7723	2.5688	4.8147	4.8147	4.3711	6.2081	5.1134	5.1134	5.1498
C3	1.0937	1.0973		2.1045	1.3307	3.2216	3.2216	2.5017	3.0226	5.0171	5.0171	4.7091	6.7251	5.7911	5.7911	5.7296
H4	2.4483	3.0914	2.1045		1.0992	2.5235	2.5235	2.1851	3.7577	4.9325	4.9325	4.9038	7.0638	6.5350	6.5350	6.2685
C5	2.1193	2.1183	1.3307	1.0992		2.1315	2.1315	1.4826	2.7521	4.2668	4.2668	4.1070	6.2461	5.5862	5.5862	5.3715
H6	4.1321	3.5481	3.2216	2.5235	2.1315		1.7720	1.1091	2.4055	2.5296	3.0920	2.8407	4.9075	4.8499	4.5128	4.2652
H7	4.1321	3.5481	3.2216	2.5235	2.1315	1.7720		1.1091	2.4055	3.0920	2.5296	2.8407	4.9075	4.5128	4.8499	4.2652
C8	3.4949	2.7723	2.5017	2.1851	1.4826	1.1091	1.1091		1.8065	2.8530	2.8530	2.7192	4.8790	4.4421	4.4421	4.0999
S9	4.1101	2.5688	3.0226	3.7577	2.7521	2.4055	2.4055	1.8065		2.4073	2.4073	1.8082	3.7059	2.9142	2.9142	2.7123
H10	6.0827	4.8147	5.0171	4.9325	4.2668	2.5296	3.0920	2.8530	2.4073		1.7845	1.1058	2.5119	3.0873	2.5207	2.1637
H11	6.0827	4.8147	5.0171	4.9325	4.2668	3.0920	2.5296	2.8530	2.4073	1.7845		1.1058	2.5119	2.5207	3.0873	2.1637
C12	5.8017	4.3711	4.7091	4.9038	4.1070	2.8407	2.8407	2.7192	1.8082	1.1058	1.1058		2.1599	2.1642	2.1642	1.5071
H13	7.8151	6.2081	6.7251	7.0638	6.2461	4.9075	4.9075	4.8790	3.7059	2.5119	2.5119	2.1599		1.7828	1.7828	1.1019
H14	6.8387	5.1134	5.7911	6.5350	5.5862	4.8499	4.5128	4.4421	2.9142	3.0873	2.5207	2.1642	1.7828		1.7809	1.1024
H15	6.8387	5.1134	5.7911	6.5350	5.5862	4.5128	4.8499	4.4421	2.9142	2.5207	3.0873	2.1642	1.7828	1.7809		1.1024
C16	6.8108	5.1498	5.7296	6.2685	5.3715	4.2652	4.2652	4.0999	2.7123	2.1637	2.1637	1.5071	1.1019	1.1024	1.1024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.234	H1	C3	C5	121.582
H2	C3	C5	121.184	C3	C5	H4	119.704
C3	C5	C8	125.470	H4	C5	C8	114.826
C5	C8	H6	109.825	C5	C8	H7	109.825
C5	C8	S9	113.226	H6	C8	H7	106.048
H6	C8	S9	108.829	H7	C8	S9	108.829
C8	S9	C12	97.574	S9	C12	H10	109.014
S9	C12	H11	109.014	S9	C12	C16	109.458
H10	C12	H11	107.575	H10	C12	C16	110.864
H11	C12	C16	110.864	C12	C16	H13	110.806
C12	C16	H14	111.112	C12	C16	H15	111.112
H13	C16	H14	107.957	H13	C16	H15	107.957
H14	C16	H15	107.755

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

using model chemistry: LSDA/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	0.125
2	H	0.149
3	C	-0.295
4	H	0.124
5	C	-0.055
6	H	0.170
7	H	0.170
8	C	-0.448
9	S	0.106
10	H	0.161
11	H	0.161
12	C	-0.395
13	H	0.149
14	H	0.163
15	H	0.163
16	C	-0.446

	x	y	z	Total
	1.416	-1.230	0.000	1.876
CHELPG
AIM
ESP

	x	y	z
x	13.804	1.314	0.000
y	1.314	11.097	0.000
z	0.000	0.000	6.977

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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