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	hartrees
Energy at 0K	-594.701483
Energy at 298.15K	-594.711532
Nuclear repulsion energy	286.931260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3112	19.00
2	A	3157	3031	3.13
3	A	3144	3019	16.66
4	A	3137	3012	28.71
5	A	3129	3004	24.09
6	A	3098	2974	6.86
7	A	3063	2941	17.44
8	A	3054	2932	25.38
9	A	3051	2929	27.92
10	A	3027	2906	30.23
11	A	1729	1660	23.04
12	A	1500	1440	3.04
13	A	1487	1428	9.76
14	A	1483	1424	1.99
15	A	1458	1400	11.06
16	A	1446	1388	6.19
17	A	1407	1351	4.27
18	A	1328	1275	4.29
19	A	1319	1266	5.88
20	A	1281	1230	38.10
21	A	1263	1212	0.10
22	A	1180	1133	2.50
23	A	1089	1046	2.71
24	A	1069	1026	2.58
25	A	1049	1007	0.81
26	A	1021	981	12.47
27	A	1004	964	4.63
28	A	949	911	3.46
29	A	946	908	46.15
30	A	917	881	1.68
31	A	791	759	6.47
32	A	763	733	3.63
33	A	705	677	1.20
34	A	550	528	14.67
35	A	507	487	0.28
36	A	330	317	0.73
37	A	242	232	0.29
38	A	240	230	0.07
39	A	147	141	0.95
40	A	120	115	0.22
41	A	68	65	0.13
42	A	35	33	1.67

Atom	x (Å)	y (Å)	z (Å)
H1	3.847	-1.011	0.000
H2	2.112	-1.641	0.000
C3	2.787	-0.793	0.000
H4	3.071	1.271	-0.000
C5	2.349	0.458	0.000
H6	0.747	1.539	0.880
H7	0.747	1.539	-0.880
C8	0.926	0.912	-0.000
S9	-0.279	-0.445	-0.000
H10	-1.792	1.198	0.885
H11	-1.792	1.198	-0.885
C12	-1.795	0.558	0.000
H13	-3.927	0.253	0.000
H14	-3.031	-0.985	-0.883
H15	-3.030	-0.985	0.883
C16	-3.014	-0.345	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8462	1.0825	2.4098	2.0979	4.1088	4.1089	3.4971	4.1649	6.1208	6.1209	5.8559	7.8760	6.9341	6.9341	6.8934
H2	1.8462		1.0836	3.0655	2.1120	3.5700	3.5701	2.8147	2.6735	4.9076	4.9078	4.4830	6.3287	5.2587	5.2586	5.2871
C3	1.0825	1.0836		2.0833	1.3252	3.2203	3.2203	2.5238	3.0856	5.0709	5.0710	4.7765	6.7945	5.8870	5.8869	5.8180
H4	2.4098	3.0655	2.0833		1.0873	2.4994	2.4993	2.1751	3.7639	4.9436	4.9437	4.9177	7.0715	6.5649	6.5649	6.2960
C5	2.0979	2.1120	1.3252	1.0873		2.1232	2.1232	1.4938	2.7788	4.2989	4.2989	4.1449	6.2791	5.6392	5.6392	5.4228
H6	4.1088	3.5700	3.2203	2.4994	2.1232		1.7597	1.0949	2.4001	2.5620	3.1109	2.8628	4.9266	4.8731	4.5430	4.2975
H7	4.1089	3.5701	3.2203	2.4993	2.1232	1.7597		1.0949	2.4001	3.1110	2.5621	2.8629	4.9267	4.5430	4.8731	4.2976
C8	3.4971	2.8147	2.5238	2.1751	1.4938	1.0949	1.0949		1.8144	2.8728	2.8728	2.7434	4.8971	4.4755	4.4755	4.1355
S9	4.1649	2.6735	3.0856	3.7639	2.7788	2.4001	2.4001	1.8144		2.4025	2.4025	1.8174	3.7138	2.9397	2.9397	2.7367
H10	6.1208	4.9076	5.0709	4.9436	4.2989	2.5620	3.1110	2.8728	2.4025		1.7698	1.0921	2.4966	3.0703	2.5101	2.1583
H11	6.1209	4.9078	5.0710	4.9437	4.2989	3.1109	2.5621	2.8728	2.4025	1.7698		1.0921	2.4965	2.5101	3.0703	2.1583
C12	5.8559	4.4830	4.7765	4.9177	4.1449	2.8628	2.8629	2.7434	1.8174	1.0921	1.0921		2.1538	2.1654	2.1654	1.5175
H13	7.8760	6.3287	6.7945	7.0715	6.2791	4.9266	4.9267	4.8971	3.7138	2.4966	2.4965	2.1538		1.7655	1.7655	1.0914
H14	6.9341	5.2587	5.8870	6.5649	5.6392	4.8731	4.5430	4.4755	2.9397	3.0703	2.5101	2.1654	1.7655		1.7663	1.0908
H15	6.9341	5.2586	5.8869	6.5649	5.6392	4.5430	4.8731	4.4755	2.9397	2.5101	3.0703	2.1654	1.7655	1.7663		1.0908
C16	6.8934	5.2871	5.8180	6.2960	5.4228	4.2975	4.2976	4.1355	2.7367	2.1583	2.1583	1.5175	1.0914	1.0908	1.0908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.922	H1	C3	C5	120.887
H2	C3	C5	122.191	C3	C5	H4	119.096
C3	C5	C8	126.981	H4	C5	C8	113.923
C5	C8	H6	109.235	C5	C8	H7	109.235
C5	C8	S9	113.921	H6	C8	H7	106.944
H6	C8	S9	108.636	H7	C8	S9	108.637
C8	S9	C12	98.118	S9	C12	H10	108.754
S9	C12	H11	108.755	S9	C12	C16	109.971
H10	C12	H11	108.244	H10	C12	C16	110.532
H11	C12	C16	110.531	C12	C16	H13	110.220
C12	C16	H14	111.183	C12	C16	H15	111.184
H13	C16	H14	108.004	H13	C16	H15	108.007
H14	C16	H15	108.121

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

using model chemistry: B1B95/6-311G**

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	0.122
2	H	0.137
3	C	-0.234
4	H	0.120
5	C	-0.137
6	H	0.168
7	H	0.168
8	C	-0.401
9	S	0.112
10	H	0.158
11	H	0.158
12	C	-0.423
13	H	0.130
14	H	0.142
15	H	0.142
16	C	-0.360

	x	y	z	Total
	-0.539	1.750	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	14.568	-0.608	0.000
y	-0.608	11.239	0.000
z	0.000	0.000	7.289

<r²>	293.194
(<r²>)^1/2	17.123

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

using model chemistry: B1B95/6-311G**

States and conformations

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