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	hartrees
Energy at 0K	-36.259751
Energy at 298.15K	-36.266596
Nuclear repulsion energy	86.451947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3107	10.45
2	A	3214	3076	1.07
3	A	3175	3039	21.53
4	A	3127	2993	36.80
5	A	3100	2968	23.58
6	A	3054	2923	42.32
7	A	1660	1589	17.53
8	A	1485	1421	1.34
9	A	1463	1400	3.59
10	A	1344	1286	0.96
11	A	1314	1258	3.11
12	A	1266	1211	17.30
13	A	1198	1146	2.86
14	A	1132	1083	0.80
15	A	1095	1048	1.65
16	A	1027	983	5.66
17	A	991	948	4.79
18	A	937	897	3.78
19	A	917	877	0.83
20	A	856	820	1.96
21	A	798	764	29.17
22	A	697	667	20.42
23	A	691	661	49.38
24	A	644	616	15.05
25	A	482	461	0.92
26	A	396	379	2.94
27	A	188	180	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.073	-1.256	0.238
H2	-0.079	-1.459	1.320
H3	0.139	-2.188	-0.305
C4	-1.388	-0.577	-0.200
H5	-2.243	-1.002	0.349
H6	-1.572	-0.736	-1.279
C7	0.118	1.287	0.087
H8	0.494	2.308	0.180
C9	-1.189	0.907	0.069
H10	-2.019	1.613	0.147
S11	1.279	-0.044	-0.098

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.1008	1.0993	1.5430	2.1883	2.1955	2.5548	3.6091	2.4397	3.4678	1.8463
H2	1.1008		1.7937	2.1911	2.4161	3.0835	3.0172	3.9775	2.8977	3.8183	2.4200
H3	1.0993	1.7937		2.2217	2.7404	2.4468	3.4974	4.5360	3.3886	4.3941	2.4371
C4	1.5430	2.1911	2.2217		1.1021	1.1061	2.4141	3.4657	1.5216	2.3057	2.7216
H5	2.1883	2.4161	2.7404	1.1021		1.7810	3.3000	4.2991	2.1991	2.6327	3.6780
H6	2.1955	3.0835	2.4468	1.1061	1.7810		2.9695	3.9579	2.1596	2.7837	3.1632
C7	2.5548	3.0172	3.4974	2.4141	3.3000	2.9695		1.0916	1.3617	2.1627	1.7760
H8	3.6091	3.9775	4.5360	3.4657	4.2991	3.9579	1.0916		2.1928	2.6076	2.4951
C9	2.4397	2.8977	3.3886	1.5216	2.1991	2.1596	1.3617	2.1928		1.0923	2.6503
H10	3.4678	3.8183	4.3941	2.3057	2.6327	2.7837	2.1627	2.6076	1.0923		3.6990
S11	1.8463	2.4200	2.4371	2.7216	3.6780	3.1632	1.7760	2.4951	2.6503	3.6990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.536	C1	C4	H6	110.869
C1	C4	C9	105.512	C1	S11	C7	89.685
H2	C1	H3	109.231	H2	C1	C4	110.834
H2	C1	S11	107.698	H3	C1	C4	113.384
H3	C1	S11	109.011	C4	C1	S11	106.487
C4	C9	C7	113.586	C4	C9	H10	122.947
H5	C4	H6	107.519	H5	C4	C9	112.917
H6	C4	C9	109.525	C7	C9	H10	123.230
H8	C7	C9	126.357	H8	C7	S11	118.996
C9	C7	S11	114.633

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

using model chemistry: B1B95/CEP-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	-0.400
2	H	0.178
3	H	0.191
4	C	-0.175
5	H	0.150
6	H	0.148
7	C	-0.346
8	H	0.302
9	C	-0.278
10	H	0.299
11	S	-0.070

	x	y	z	Total
	-1.658	-0.430	0.174	1.722
CHELPG
AIM
ESP

	x	y	z
x	10.489	0.076	-0.239
y	0.076	8.680	0.058
z	-0.239	0.058	5.133

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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