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	hartrees
Energy at 0K	-239.632984
Energy at 298.15K	-239.640672
Nuclear repulsion energy	206.404970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3367	3030	14.25
2	A	3357	3021	3.02
3	A	3315	2983	17.54
4	A	3287	2958	30.34
5	A	3284	2955	26.08
6	A	3234	2910	13.46
7	A	1892	1703	248.32
8	A	1647	1482	4.27
9	A	1612	1451	9.81
10	A	1610	1449	20.13
11	A	1473	1325	10.75
12	A	1439	1295	10.69
13	A	1394	1255	22.68
14	A	1358	1222	10.79
15	A	1309	1178	3.32
16	A	1278	1150	48.28
17	A	1214	1092	1.95
18	A	1100	990	1.01
19	A	1089	980	11.17
20	A	977	879	7.69
21	A	922	830	0.72
22	A	845	761	5.36
23	A	789	710	7.42
24	A	706	635	3.25
25	A	610	549	5.15
26	A	517	465	8.97
27	A	483	435	0.26
28	A	464	418	16.18
29	A	178	160	1.77
30	A	61	55	19.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.847	-0.055	-0.019
C2	-0.169	-1.168	-0.220
H3	0.154	-2.057	0.302
H4	-0.191	-1.397	-1.280
C5	-1.544	-0.676	0.241
H6	-1.675	-0.783	1.305
H7	-2.356	-1.164	-0.269
C8	0.237	1.341	0.029
S9	-1.607	1.157	-0.196
H10	0.643	1.953	-0.760
O11	2.047	-0.244	0.090
H12	0.460	1.803	0.977

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5205	2.1429	2.1148	2.4839	2.9406	3.3996	1.5239	2.7427	2.1495	1.2189	2.1432
C2	1.5205		1.0803	1.0847	1.5312	2.1781	2.1883	2.5532	2.7337	3.2689	2.4199	3.2640
H3	2.1429	1.0803		1.7483	2.1890	2.4441	2.7249	3.4094	3.6981	4.1762	2.6290	3.9303
H4	2.1148	1.0847	1.7483		2.1592	3.0436	2.4013	3.0650	3.1151	3.4911	2.8657	3.9700
C5	2.4839	1.5312	2.1890	2.1592		1.0780	1.0763	2.6984	1.8853	3.5623	3.6191	3.2711
H6	2.9406	2.1781	2.4441	3.0436	1.0780		1.7568	3.1300	2.4544	4.1381	3.9522	3.3696
H7	3.3996	2.1883	2.7249	2.4013	1.0763	1.7568		3.6175	2.4400	4.3530	4.5122	4.2761
C8	1.5239	2.5532	3.4094	3.0650	2.6984	3.1300	3.6175		1.8663	1.0777	2.4066	1.0782
S9	2.7427	2.7337	3.6981	3.1151	1.8853	2.4544	2.4400	1.8663		2.4518	3.9233	2.4624
H10	2.1495	3.2689	4.1762	3.4911	3.5623	4.1381	4.3530	1.0777	2.4518		2.7421	1.7531
O11	1.2189	2.4199	2.6290	2.8657	3.6191	3.9522	4.5122	2.4066	3.9233	2.7421		2.7384
H12	2.1432	3.2640	3.9303	3.9700	3.2711	3.3696	4.2761	1.0782	2.4624	1.7531	2.7384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.799	C1	C2	H4	107.355
C1	C2	C5	108.968	C1	C8	S9	107.570
C1	C8	H10	110.241	C1	C8	H12	109.715
C2	C1	C8	113.996	C2	C1	O11	123.728
C2	C5	H6	112.015	C2	C5	H7	112.959
C2	C5	S9	105.821	H3	C2	H4	107.709
H3	C2	C5	112.767	H4	C2	C5	110.098
C5	S9	C8	91.986	H6	C5	H7	109.268
H6	C5	S9	108.761	H7	C5	S9	107.805
C8	C1	O11	122.275	S9	C8	H10	109.864
S9	C8	H12	110.629	H10	C8	H12	108.816

All results from a given calculation for C₄H₆OS (Dihydro-3-(2H)-thiophenone)

using model chemistry: HF/LANL2DZ

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	0.370
2	C	-0.381
3	H	0.238
4	H	0.219
5	C	-0.592
6	H	0.231
7	H	0.245
8	C	-0.669
9	S	0.166
10	H	0.258
11	O	-0.347
12	H	0.261

	x	y	z	Total
	-1.900	-1.189	0.149	2.247
CHELPG
AIM
ESP

	x	y	z
x	9.606	0.149	0.351
y	0.149	8.598	-0.447
z	0.351	-0.447	5.315

<r²>	157.392
(<r²>)^1/2	12.546

All results from a given calculation for C4H6OS (Dihydro-3-(2H)-thiophenone)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₄H₆OS (Dihydro-3-(2H)-thiophenone)