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	hartrees
Energy at 0K	-554.300249
Energy at 298.15K	-554.307129
HF Energy	-554.300249
Nuclear repulsion energy	216.579461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3112	4.93
2	A	3183	3080	2.04
3	A	3123	3022	8.90
4	A	3064	2964	39.25
5	A	3048	2949	6.47
6	A	2988	2891	38.80
7	A	1635	1582	17.24
8	A	1493	1444	1.64
9	A	1478	1430	2.60
10	A	1342	1299	0.34
11	A	1325	1282	4.84
12	A	1284	1242	13.74
13	A	1206	1166	1.91
14	A	1147	1110	1.07
15	A	1121	1085	0.59
16	A	1017	984	5.06
17	A	994	962	3.62
18	A	932	902	0.63
19	A	913	883	3.03
20	A	858	830	1.76
21	A	788	762	21.93
22	A	693	671	29.07
23	A	675	653	29.23
24	A	648	627	5.71
25	A	502	486	0.38
26	A	413	399	1.59
27	A	157	152	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.069	-1.269	0.188
H2	-0.047	-1.564	1.236
H3	0.122	-2.145	-0.427
C4	-1.395	-0.567	-0.159
H5	-2.207	-0.957	0.456
H6	-1.669	-0.747	-1.204
C7	0.109	1.282	0.073
H8	0.480	2.293	0.149
C9	-1.167	0.910	0.056
H10	-1.989	1.610	0.118
S11	1.278	-0.039	-0.080

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0892	1.0866	1.5402	2.1775	2.1844	2.5606	3.6046	2.4440	3.4616	1.8433
H2	1.0892		1.7695	2.1810	2.3752	3.0417	3.0794	4.0424	2.9612	3.8855	2.4113
H3	1.0866	1.7695		2.2050	2.7589	2.4009	3.4636	4.4895	3.3504	4.3415	2.4272
C4	1.5402	2.1810	2.2050		1.0908	1.0956	2.3941	3.4331	1.5090	2.2728	2.7248
H5	2.1775	2.3752	2.7589	1.0908		1.7570	3.2440	4.2282	2.1739	2.5981	3.6430
H6	2.1844	3.0417	2.4009	1.0956	1.7570		2.9849	3.9614	2.1412	2.7208	3.2324
C7	2.5606	3.0794	3.4636	2.3941	3.2440	2.9849		1.0794	1.3292	2.1236	1.7710
H8	3.6046	4.0424	4.4895	3.4331	4.2282	3.9614	1.0794		2.1532	2.5625	2.4752
C9	2.4440	2.9612	3.3504	1.5090	2.1739	2.1412	1.3292	2.1532		1.0813	2.6260
H10	3.4616	3.8855	4.3415	2.2728	2.5981	2.7208	2.1236	2.5625	1.0813		3.6646
S11	1.8433	2.4113	2.4272	2.7248	3.6430	3.2324	1.7710	2.4752	2.6260	3.6646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.547	C1	C4	H6	110.809
C1	C4	C9	106.542	C1	S11	C7	90.197
H2	C1	H3	108.830	H2	C1	C4	110.916
H2	C1	S11	107.843	H3	C1	C4	113.022
H3	C1	S11	109.137	C4	C1	S11	106.944
C4	C9	C7	114.878	C4	C9	H10	121.789
H5	C4	H6	106.948	H5	C4	C9	112.475
H6	C4	C9	109.565	C7	C9	H10	123.188
H8	C7	C9	126.436	H8	C7	S11	118.510
C9	C7	S11	115.041

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)

using model chemistry: B3LYPultrafine/aug-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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Number	Element	Mulliken
1	C	-0.289
2	H	0.160
3	H	0.173
4	C	-0.122
5	H	0.174
6	H	0.173
7	C	-0.329
8	H	0.398
9	C	-0.490
10	H	0.294
11	S	-0.143

	x	y	z	Total
	-1.579	-0.424	0.162	1.643
CHELPG
AIM
ESP

	x	y	z
x	12.050	-0.000	-0.092
y	-0.000	10.300	0.105
z	-0.092	0.105	7.829

<r²>	128.260
(<r²>)^1/2	11.325

All results from a given calculation for C4H6S (Thiophene, 2,3-dihydro-)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆S (Thiophene, 2,3-dihydro-)