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	hartrees
Energy at 0K	-554.212506
Energy at 298.15K	-554.219406
Nuclear repulsion energy	216.706663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3120	4.91
2	A	3225	3090	1.31
3	A	3166	3034	8.43
4	A	3106	2976	29.03
5	A	3085	2956	13.93
6	A	3029	2903	39.32
7	A	1663	1593	17.93
8	A	1473	1412	1.79
9	A	1454	1393	3.48
10	A	1341	1285	0.61
11	A	1319	1264	3.70
12	A	1269	1216	14.31
13	A	1197	1147	2.72
14	A	1140	1093	1.14
15	A	1110	1064	0.71
16	A	1028	985	4.96
17	A	997	955	3.40
18	A	937	898	3.41
19	A	917	878	0.58
20	A	858	822	1.88
21	A	800	766	25.96
22	A	702	673	15.53
23	A	684	656	26.91
24	A	658	630	21.31
25	A	503	482	0.45
26	A	410	393	1.93
27	A	161	154	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	-1.263	0.201
H2	-0.056	-1.530	1.265
H3	0.122	-2.158	-0.397
C4	-1.387	-0.565	-0.168
H5	-2.217	-0.966	0.428
H6	-1.639	-0.740	-1.228
C7	0.114	1.280	0.079
H8	0.492	2.296	0.159
C9	-1.170	0.907	0.057
H10	-1.993	1.616	0.123
S11	1.274	-0.042	-0.085

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0968	1.0941	1.5323	2.1757	2.1825	2.5523	3.6042	2.4350	3.4608	1.8414
H2	1.0968		1.7854	2.1810	2.3851	3.0562	3.0547	4.0207	2.9390	3.8669	2.4101
H3	1.0941	1.7854		2.2059	2.7520	2.4079	3.4700	4.5039	3.3565	4.3571	2.4292
C4	1.5323	2.1810	2.2059		1.0979	1.1029	2.3909	3.4388	1.5049	2.2821	2.7137
H5	2.1757	2.3851	2.7520	1.0979		1.7684	3.2554	4.2489	2.1776	2.6090	3.6481
H6	2.1825	3.0562	2.4079	1.1029	1.7684		2.9762	3.9605	2.1412	2.7390	3.2060
C7	2.5523	3.0547	3.4700	2.3909	3.2554	2.9762		1.0878	1.3367	2.1344	1.7665
H8	3.6042	4.0207	4.5039	3.4388	4.2489	3.9605	1.0878		2.1684	2.5771	2.4780
C9	2.4350	2.9390	3.3565	1.5049	2.1776	2.1412	1.3367	2.1684		1.0887	2.6257
H10	3.4608	3.8669	4.3571	2.2821	2.6090	2.7390	2.1344	2.5771	1.0887		3.6702
S11	1.8414	2.4101	2.4292	2.7137	3.6481	3.2060	1.7665	2.4780	2.6257	3.6702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.532	C1	C4	H6	110.774
C1	C4	C9	106.588	C1	S11	C7	90.029
H2	C1	H3	109.155	H2	C1	C4	111.020
H2	C1	S11	107.506	H3	C1	C4	113.200
H3	C1	S11	109.024	C4	C1	S11	106.741
C4	C9	C7	114.444	C4	C9	H10	122.446
H5	C4	H6	106.937	H5	C4	C9	112.634
H6	C4	C9	109.416	C7	C9	H10	122.963
H8	C7	C9	126.544	H8	C7	S11	118.550
C9	C7	S11	114.885

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.150
2	H	-0.152
3	H	-0.106
4	C	0.406
5	H	-0.133
6	H	-0.158
7	C	0.023
8	H	-0.451
9	C	0.545
10	H	-0.387
11	S	0.261

	x	y	z	Total
	-1.634	-0.422	0.175	1.696
CHELPG
AIM
ESP

	x	y	z
x	11.875	0.019	-0.101
y	0.019	10.140	0.110
z	-0.101	0.110	7.687

<r²>	127.792
(<r²>)^1/2	11.305

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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