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	hartrees
Energy at 0K	-554.138791
Energy at 298.15K	-554.145586
Nuclear repulsion energy	212.196113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3151	7.03
2	A	3214	3091	5.20
3	A	3183	3062	11.02
4	A	3111	2993	30.12
5	A	3072	2955	16.58
6	A	3017	2902	39.34
7	A	1672	1609	11.06
8	A	1534	1476	1.62
9	A	1522	1464	2.51
10	A	1362	1310	2.05
11	A	1348	1297	7.07
12	A	1306	1256	16.47
13	A	1231	1185	1.51
14	A	1168	1124	0.53
15	A	1154	1110	0.31
16	A	1036	997	4.15
17	A	1017	978	2.89
18	A	949	913	2.16
19	A	918	883	3.98
20	A	864	831	1.62
21	A	779	749	15.88
22	A	703	676	58.92
23	A	670	645	15.60
24	A	614	591	3.17
25	A	494	476	0.60
26	A	406	391	2.49
27	A	128	123	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.111	-1.307	0.172
H2	-0.069	-1.631	1.214
H3	0.074	-2.156	-0.486
C4	-1.425	-0.557	-0.146
H5	-2.234	-0.925	0.497
H6	-1.735	-0.747	-1.185
C7	0.100	1.315	0.069
H8	0.482	2.323	0.145
C9	-1.180	0.928	0.047
H10	-2.007	1.628	0.106
S11	1.324	-0.048	-0.072

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0919	1.0898	1.5458	2.1815	2.1888	2.6321	3.6785	2.4802	3.4945	1.9243
H2	1.0919		1.7850	2.2004	2.3879	3.0514	3.1645	4.1327	3.0237	3.9500	2.4693
H3	1.0898	1.7850		2.2177	2.7940	2.3963	3.5147	4.5419	3.3709	4.3583	2.4853
C4	1.5458	2.2004	2.2177		1.0974	1.1012	2.4231	3.4660	1.5167	2.2744	2.7960
H5	2.1815	2.3879	2.7940	1.0974		1.7634	3.2631	4.2490	2.1790	2.5924	3.7084
H6	2.1888	3.0514	2.3963	1.1012	1.7634		3.0315	4.0141	2.1521	2.7168	3.3289
C7	2.6321	3.1645	3.5147	2.4231	3.2631	3.0315		1.0813	1.3369	2.1306	1.8371
H8	3.6785	4.1327	4.5419	3.4660	4.2490	4.0141	1.0813		2.1721	2.5849	2.5258
C9	2.4802	3.0237	3.3709	1.5167	2.1790	2.1521	1.3369	2.1721		1.0855	2.6895
H10	3.4945	3.9500	4.3583	2.2744	2.5924	2.7168	2.1306	2.5849	1.0855		3.7330
S11	1.9243	2.4693	2.4853	2.7960	3.7084	3.3289	1.8371	2.5258	2.6895	3.7330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.087	C1	C4	H6	110.436
C1	C4	C9	108.164	C1	S11	C7	88.784
H2	C1	H3	109.797	H2	C1	C4	111.910
H2	C1	S11	106.621	H3	C1	C4	113.450
H3	C1	S11	107.854	C4	C1	S11	106.854
C4	C9	C7	116.102	C4	C9	H10	120.975
H5	C4	H6	106.658	H5	C4	C9	111.940
H6	C4	C9	109.565	C7	C9	H10	122.839
H8	C7	C9	127.540	H8	C7	S11	117.516
C9	C7	S11	114.938

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

using model chemistry: B3LYP/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
1	C	-0.477
2	H	0.183
3	H	0.176
4	C	-0.287
5	H	0.150
6	H	0.157
7	C	-0.409
8	H	0.164
9	C	-0.032
10	H	0.139
11	S	0.237

	x	y	z	Total
	-2.079	-0.345	0.217	2.119
CHELPG
AIM
ESP

	x	y	z
x	10.173	0.232	-0.126
y	0.232	8.541	0.109
z	-0.126	0.109	4.989

<r²>	132.535
(<r²>)^1/2	11.512

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

using model chemistry: B3LYP/6-31G

States and conformations

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