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	hartrees
Energy at 0K	-554.181244
Energy at 298.15K	-554.188117
Nuclear repulsion energy	217.141615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3121	5.66
2	A	3218	3093	0.92
3	A	3157	3034	8.54
4	A	3099	2979	26.88
5	A	3076	2956	15.77
6	A	3019	2902	37.52
7	A	1671	1606	14.17
8	A	1454	1398	1.43
9	A	1435	1379	2.47
10	A	1336	1284	0.61
11	A	1308	1258	3.43
12	A	1259	1210	14.05
13	A	1189	1143	2.72
14	A	1132	1088	0.82
15	A	1100	1057	0.99
16	A	1026	987	4.12
17	A	988	949	2.80
18	A	938	902	3.09
19	A	918	882	1.05
20	A	851	818	2.04
21	A	797	766	24.44
22	A	696	669	16.02
23	A	684	657	19.10
24	A	653	628	17.53
25	A	495	475	0.57
26	A	406	391	2.57
27	A	167	161	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.072	-1.253	0.212
H2	-0.059	-1.498	1.284
H3	0.133	-2.165	-0.362
C4	-1.381	-0.567	-0.177
H5	-2.221	-0.981	0.398
H6	-1.610	-0.737	-1.245
C7	0.111	1.274	0.082
H8	0.484	2.294	0.166
C9	-1.171	0.901	0.061
H10	-1.998	1.608	0.128
S11	1.272	-0.041	-0.090

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.0995	1.0962	1.5276	2.1741	2.1805	2.5375	3.5911	2.4232	3.4502	1.8356
H2	1.0995		1.7860	2.1785	2.3927	3.0627	3.0259	3.9900	2.9130	3.8393	2.4044
H3	1.0962	1.7860		2.2082	2.7422	2.4203	3.4675	4.5036	3.3583	4.3607	2.4258
C4	1.5276	2.1785	2.2082		1.0997	1.1054	2.3840	3.4328	1.5022	2.2822	2.7061
H5	2.1741	2.3927	2.7422	1.0997		1.7705	3.2599	4.2546	2.1816	2.6134	3.6507
H6	2.1805	3.0627	2.4203	1.1054	1.7705		2.9610	3.9453	2.1402	2.7453	3.1826
C7	2.5375	3.0259	3.4675	2.3840	3.2599	2.9610		1.0893	1.3357	2.1354	1.7625
H8	3.5911	3.9900	4.5036	3.4328	4.2546	3.9453	1.0893		2.1664	2.5752	2.4772
C9	2.4232	2.9130	3.3583	1.5022	2.1816	2.1402	1.3357	2.1664		1.0899	2.6230
H10	3.4502	3.8393	4.3607	2.2822	2.6134	2.7453	2.1354	2.5752	1.0899		3.6686
S11	1.8356	2.4044	2.4258	2.7061	3.6507	3.1826	1.7625	2.4772	2.6230	3.6686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.630	C1	C4	H6	110.799
C1	C4	C9	106.214	C1	S11	C7	89.673
H2	C1	H3	108.857	H2	C1	C4	110.994
H2	C1	S11	107.336	H3	C1	C4	113.600
H3	C1	S11	109.048	C4	C1	S11	106.791
C4	C9	C7	114.167	C4	C9	H10	122.597
H5	C4	H6	106.821	H5	C4	C9	113.043
H6	C4	C9	109.381	C7	C9	H10	123.056
H8	C7	C9	126.293	H8	C7	S11	118.690
C9	C7	S11	114.996

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

using model chemistry: B1B95/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	-0.128
2	H	0.073
3	H	0.059
4	C	0.006
5	H	0.038
6	H	0.049
7	C	-0.083
8	H	0.029
9	C	-0.040
10	H	-0.003
11	S	-0.001

	x	y	z	Total
	-1.455	-0.371	0.173	1.511
CHELPG
AIM
ESP

	x	y	z
x	10.321	0.113	-0.122
y	0.113	8.946	0.108
z	-0.122	0.108	5.322

<r²>	126.965
(<r²>)^1/2	11.268

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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