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	hartrees
Energy at 0K	-554.166638
Energy at 298.15K	-554.173528
Nuclear repulsion energy	217.408994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3115	5.95
2	A	3226	3086	1.58
3	A	3165	3027	8.42
4	A	3106	2971	28.80
5	A	3085	2951	14.80
6	A	3025	2894	38.71
7	A	1662	1590	18.73
8	A	1487	1422	1.64
9	A	1468	1404	3.84
10	A	1347	1288	0.57
11	A	1326	1268	3.62
12	A	1280	1225	16.89
13	A	1205	1152	2.60
14	A	1147	1097	0.98
15	A	1121	1072	1.61
16	A	1027	983	5.97
17	A	1004	961	3.39
18	A	934	894	3.28
19	A	922	882	1.07
20	A	863	826	1.57
21	A	803	768	27.45
22	A	701	670	19.89
23	A	687	657	30.88
24	A	655	626	20.42
25	A	498	476	0.54
26	A	408	390	2.34
27	A	170	163	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.071	-1.254	0.213
H2	-0.064	-1.497	1.279
H3	0.129	-2.160	-0.358
C4	-1.381	-0.567	-0.179
H5	-2.216	-0.979	0.394
H6	-1.605	-0.736	-1.242
C7	0.113	1.273	0.082
H8	0.486	2.286	0.168
C9	-1.170	0.903	0.062
H10	-1.992	1.607	0.129
S11	1.270	-0.041	-0.090

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0931	1.0900	1.5303	2.1708	2.1773	2.5367	3.5833	2.4252	3.4465	1.8332
H2	1.0931		1.7766	2.1737	2.3844	3.0513	3.0227	3.9806	2.9092	3.8301	2.4029
H3	1.0900	1.7766		2.2023	2.7318	2.4123	3.4613	4.4914	3.3534	4.3502	2.4219
C4	1.5303	2.1737	2.2023		1.0937	1.0993	2.3840	3.4268	1.5039	2.2788	2.7039
H5	2.1708	2.3844	2.7318	1.0937		1.7632	3.2545	4.2439	2.1781	2.6086	3.6426
H6	2.1773	3.0513	2.4123	1.0993	1.7632		2.9559	3.9357	2.1382	2.7414	3.1742
C7	2.5367	3.0227	3.4613	2.3840	3.2545	2.9559		1.0829	1.3354	2.1310	1.7593
H8	3.5833	3.9806	4.4914	3.4268	4.2439	3.9357	1.0829		2.1604	2.5691	2.4688
C9	2.4252	2.9092	3.3534	1.5039	2.1781	2.1382	1.3354	2.1604		1.0840	2.6206
H10	3.4465	3.8301	4.3502	2.2788	2.6086	2.7414	2.1310	2.5691	1.0840		3.6606
S11	1.8332	2.4029	2.4219	2.7039	3.6426	3.1742	1.7593	2.4688	2.6206	3.6606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.536	C1	C4	H6	110.724
C1	C4	C9	106.119	C1	S11	C7	89.816
H2	C1	H3	108.942	H2	C1	C4	110.805
H2	C1	S11	107.697	H3	C1	C4	113.321
H3	C1	S11	109.240	C4	C1	S11	106.662
C4	C9	C7	114.073	C4	C9	H10	122.592
H5	C4	H6	107.030	H5	C4	C9	113.011
H6	C4	C9	109.463	C7	C9	H10	123.148
H8	C7	C9	126.276	H8	C7	S11	118.659
C9	C7	S11	115.048

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

using model chemistry: B1B95/6-31+G**

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	-0.466
2	H	0.204
3	H	0.192
4	C	-0.347
5	H	0.169
6	H	0.178
7	C	-0.211
8	H	0.178
9	C	-0.068
10	H	0.154
11	S	0.017

	x	y	z	Total
	-1.620	-0.436	0.178	1.687
CHELPG
AIM
ESP

	x	y	z
x	11.286	0.040	-0.083
y	0.040	9.361	0.126
z	-0.083	0.126	7.144

<r²>	127.047
(<r²>)^1/2	11.272

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

using model chemistry: B1B95/6-31+G**

States and conformations

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