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	hartrees
Energy at 0K	-592.534468
Energy at 298.15K	-592.544800
Nuclear repulsion energy	282.425614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3425	3092	23.87
2	A	3344	3019	9.69
3	A	3310	2989	23.01
4	A	3267	2950	40.48
5	A	3237	2923	20.82
6	A	3216	2904	25.26
7	A	3197	2886	36.33
8	A	1875	1693	18.87
9	A	1659	1498	4.03
10	A	1649	1488	3.36
11	A	1633	1474	12.82
12	A	1611	1454	7.11
13	A	1585	1431	5.40
14	A	1479	1336	5.08
15	A	1466	1324	10.98
16	A	1427	1288	51.80
17	A	1210	1093	5.24
18	A	1185	1070	1.47
19	A	1077	972	6.93
20	A	1014	915	3.93
21	A	788	711	3.73
22	A	702	633	6.81
23	A	540	487	1.04
24	A	354	320	1.27
25	A	259	233	0.30
26	A	130	117	0.40
27	A	3303	2982	39.05
28	A	3274	2956	5.12
29	A	3263	2946	16.82
30	A	1651	1491	9.14
31	A	1404	1268	0.01
32	A	1322	1194	1.04
33	A	1164	1051	0.04
34	A	1155	1043	0.12
35	A	1121	1013	85.00
36	A	1020	921	0.34
37	A	878	793	5.05
38	A	624	564	15.12
39	A	249	225	0.13
40	A	124	112	0.91
41	A	62	56	0.22
42	A	24	22	2.59

Atom	x (Å)	y (Å)	z (Å)
H1	-3.829	-1.231	0.000
H2	-2.724	0.219	0.000
C3	-2.826	-0.849	0.000
H4	-1.962	-2.731	0.000
C5	-1.789	-1.667	0.000
H6	0.150	-1.725	0.875
H7	0.150	-1.725	-0.875
C8	-0.332	-1.307	0.000
S9	0.000	0.541	0.000
H10	2.204	-0.029	0.879
H11	2.204	-0.029	-0.879
C12	1.879	0.509	0.000
H13	3.506	1.917	0.000
H14	2.093	2.477	-0.877
H15	2.093	2.477	0.877
C16	2.421	1.933	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8226	1.0730	2.3950	2.0865	4.1038	4.1038	3.4976	4.2193	6.2139	6.2139	5.9678	7.9816	7.0414	7.0414	7.0054
H2	1.8226		1.0722	3.0465	2.1051	3.5777	3.5777	2.8366	2.7430	5.0116	5.0116	4.6125	6.4569	5.3914	5.3914	5.4232
C3	1.0730	1.0722		2.0713	1.3218	3.2235	3.2235	2.5359	3.1498	5.1718	5.1718	4.8979	6.9097	6.0020	6.0020	5.9393
H4	2.3950	3.0465	2.0713		1.0778	2.4979	2.4979	2.1648	3.8159	5.0428	5.0428	5.0260	7.1767	6.6583	6.6583	6.4008
C5	2.0865	2.1051	1.3218	1.0778		2.1276	2.1276	1.5005	2.8423	4.4042	4.4042	4.2655	6.3937	5.7452	5.7452	5.5396
H6	4.1038	3.5777	3.2235	2.4979	2.1276		1.7497	1.0828	2.4337	2.6634	3.1888	2.9578	5.0288	4.9492	4.6288	4.3936
H7	4.1038	3.5777	3.2235	2.4979	2.1276	1.7497		1.0828	2.4337	3.1888	2.6634	2.9578	5.0288	4.6288	4.9492	4.3936
C8	3.4976	2.8366	2.5359	2.1648	1.5005	1.0828	1.0828		1.8777	2.9725	2.9725	2.8618	5.0121	4.5785	4.5785	4.2517
S9	4.2193	2.7430	3.1498	3.8159	2.8423	2.4337	2.4337	1.8777		2.4402	2.4402	1.8796	3.7658	2.9822	2.9822	2.7926
H10	6.2139	5.0116	5.1718	5.0428	4.4042	2.6634	3.1888	2.9725	2.4402		1.7573	1.0806	2.5010	3.0617	2.5083	2.1610
H11	6.2139	5.0116	5.1718	5.0428	4.4042	3.1888	2.6634	2.9725	2.4402	1.7573		1.0806	2.5010	2.5083	3.0617	2.1610
C12	5.9678	4.6125	4.8979	5.0260	4.2655	2.9578	2.9578	2.8618	1.8796	1.0806	1.0806		2.1508	2.1642	2.1642	1.5232
H13	7.9816	6.4569	6.9097	7.1767	6.3937	5.0288	5.0288	5.0121	3.7658	2.5010	2.5010	2.1508		1.7544	1.7544	1.0845
H14	7.0414	5.3914	6.0020	6.6583	5.7452	4.9492	4.6288	4.5785	2.9822	3.0617	2.5083	2.1642	1.7544		1.7539	1.0827
H15	7.0414	5.3914	6.0020	6.6583	5.7452	4.6288	4.9492	4.5785	2.9822	2.5083	3.0617	2.1642	1.7544	1.7539		1.0827
C16	7.0054	5.4232	5.9393	6.4008	5.5396	4.3936	4.3936	4.2517	2.7926	2.1610	2.1610	1.5232	1.0845	1.0827	1.0827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.347	H1	C3	C5	120.866
H2	C3	C5	122.787	C3	C5	H4	119.007
C3	C5	C8	127.812	H4	C5	C8	113.181
C5	C8	H6	109.836	C5	C8	H7	109.836
C5	C8	S9	114.106	H6	C8	H7	107.785
H6	C8	S9	107.529	H7	C8	S9	107.529
C8	S9	C12	99.220	S9	C12	H10	107.983
S9	C12	H11	107.983	S9	C12	C16	109.862
H10	C12	H11	108.811	H10	C12	C16	111.049
H11	C12	C16	111.049	C12	C16	H13	109.995
C12	C16	H14	111.177	C12	C16	H15	111.177
H13	C16	H14	108.100	H13	C16	H15	108.100
H14	C16	H15	108.180

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	H	0.164	0.151
2	H	0.194	0.181
3	C	-0.356	-0.360
4	H	0.178	0.089
5	C	-0.111	-0.124
6	H	0.197	-0.007
7	H	0.197	-0.007
8	C	-0.604	0.304
9	S	0.252	-0.459
10	H	0.187	0.012
11	H	0.187	0.012
12	C	-0.541	0.182
13	H	0.165	-0.005
14	H	0.175	0.051
15	H	0.175	0.051
16	C	-0.459	-0.072

	x	y	z	Total
	1.573	-1.503	0.000	2.176
CHELPG	1.491	-1.447	0.000	2.077
AIM
ESP

	x	y	z
x	13.113	1.065	0.000
y	1.065	10.593	0.000
z	0.000	0.000	6.265

<r²>	304.459
(<r²>)^1/2	17.449

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

using model chemistry: HF/6-31G

States and conformations

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