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	hartrees
Energy at 0K	-554.126922
Energy at 298.15K	-554.133781
Nuclear repulsion energy	216.264310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3125	5.28
2	A	3207	3095	1.15
3	A	3146	3035	8.30
4	A	3086	2978	28.65
5	A	3066	2958	14.14
6	A	3008	2903	38.62
7	A	1659	1601	14.21
8	A	1458	1407	1.51
9	A	1439	1389	2.34
10	A	1334	1287	0.51
11	A	1308	1262	3.49
12	A	1260	1216	14.55
13	A	1190	1149	2.62
14	A	1133	1093	0.84
15	A	1102	1064	0.94
16	A	1023	988	4.75
17	A	988	953	2.67
18	A	931	899	3.26
19	A	914	882	1.13
20	A	851	821	2.30
21	A	792	765	24.12
22	A	696	672	16.74
23	A	679	655	22.60
24	A	654	631	17.27
25	A	501	483	0.57
26	A	407	393	2.63
27	A	158	152	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.075	-1.264	0.198
H2	-0.053	-1.538	1.265
H3	0.124	-2.163	-0.402
C4	-1.391	-0.565	-0.166
H5	-2.224	-0.970	0.432
H6	-1.649	-0.740	-1.229
C7	0.114	1.280	0.077
H8	0.493	2.301	0.156
C9	-1.172	0.909	0.059
H10	-1.997	1.621	0.122
S11	1.278	-0.042	-0.084

	C1	H2	H3	C4	H5	H6	C7	H8	C9	H10	S11
C1		1.1016	1.0984	1.5341	2.1809	2.1882	2.5544	3.6101	2.4378	3.4671	1.8453
H2	1.1016		1.7886	2.1875	2.3931	3.0665	3.0626	4.0325	2.9479	3.8806	2.4143
H3	1.0984	1.7886		2.2145	2.7617	2.4191	3.4761	4.5132	3.3651	4.3687	2.4353
C4	1.5341	2.1875	2.2145		1.1022	1.1076	2.3937	3.4442	1.5065	2.2859	2.7213
H5	2.1809	2.3931	2.7617	1.1022		1.7725	3.2642	4.2604	2.1851	2.6186	3.6592
H6	2.1882	3.0665	2.4191	1.1076	1.7725		2.9827	3.9686	2.1458	2.7419	3.2198
C7	2.5544	3.0626	3.4761	2.3937	3.2642	2.9827		1.0912	1.3388	2.1394	1.7690
H8	3.6101	4.0325	4.5132	3.4442	4.2604	3.9686	1.0912		2.1719	2.5813	2.4827
C9	2.4378	2.9479	3.3651	1.5065	2.1851	2.1458	1.3388	2.1719		1.0918	2.6319
H10	3.4671	3.8806	4.3687	2.2859	2.6186	2.7419	2.1394	2.5813	1.0918		3.6791
S11	1.8453	2.4143	2.4353	2.7213	3.6592	3.2198	1.7690	2.4827	2.6319	3.6791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	110.563	C1	C4	H6	110.821
C1	C4	C9	106.590	C1	S11	C7	89.917
H2	C1	H3	108.783	H2	C1	C4	111.125
H2	C1	S11	107.320	H3	C1	C4	113.502
H3	C1	S11	108.989	C4	C1	S11	106.911
C4	C9	C7	114.417	C4	C9	H10	122.416
H5	C4	H6	106.664	H5	C4	C9	112.862
H6	C4	C9	109.388	C7	C9	H10	122.999
H8	C7	C9	126.401	H8	C7	S11	118.536
C9	C7	S11	115.045

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

using model chemistry: B3PW91/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	-0.148
2	H	0.084
3	H	0.072
4	C	-0.019
5	H	0.051
6	H	0.060
7	C	-0.095
8	H	0.044
9	C	-0.055
10	H	0.012
11	S	-0.007

	x	y	z	Total
	-1.505	-0.386	0.165	1.563
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	127.921
(<r²>)^1/2	11.310

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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