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	hartrees
Energy at 0K	-516.176518
Energy at 298.15K	-516.183547
HF Energy	-516.176518
Nuclear repulsion energy	163.753764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3021	26.97
2	A'	3088	2987	11.17
3	A'	3062	2963	20.01
4	A'	3044	2945	39.43
5	A'	1511	1462	0.71
6	A'	1488	1440	3.57
7	A'	1253	1212	1.45
8	A'	1207	1167	0.60
9	A'	982	950	2.25
10	A'	941	910	0.30
11	A'	848	821	2.64
12	A'	702	679	2.57
13	A'	530	513	3.29
14	A'	142	137	1.35
15	A"	3118	3016	8.79
16	A"	3062	2962	61.37
17	A"	1486	1438	0.09
18	A"	1314	1271	2.95
19	A"	1258	1218	7.63
20	A"	1192	1153	6.08
21	A"	1033	1000	0.06
22	A"	986	954	0.15
23	A"	826	800	0.00
24	A"	668	646	2.31

Atom	x (Å)	y (Å)	z (Å)
S1	0.310	1.054	0.000
C2	-0.187	-0.308	1.153
C3	-0.187	-0.308	-1.153
C4	-0.187	-1.333	0.000
H5	-1.172	-0.130	1.580
H6	0.525	-0.488	1.954
H7	-1.172	-0.130	-1.580
H8	0.525	-0.488	-1.954
H9	-1.031	-2.023	0.000
H10	0.731	-1.918	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8527	1.8527	2.4386	2.4689	2.4983	2.4689	2.4983	3.3566	3.0020
C2	1.8527		2.3058	1.5427	1.0882	1.0867	2.9105	3.1922	2.2319	2.1826
C3	1.8527	2.3058		1.5427	2.9105	3.1922	1.0882	1.0867	2.2319	2.1826
C4	2.4386	1.5427	1.5427		2.2168	2.2446	2.2168	2.2446	1.0898	1.0886
H5	2.4689	1.0882	2.9105	2.2168		1.7743	3.1603	3.9365	2.4697	3.0520
H6	2.4983	1.0867	3.1922	2.2446	1.7743		3.9365	3.9071	2.9315	2.4297
H7	2.4689	2.9105	1.0882	2.2168	3.1603	3.9365		1.7743	2.4697	3.0520
H8	2.4983	3.1922	1.0867	2.2446	3.9365	3.9071	1.7743		2.9315	2.4297
H9	3.3566	2.2319	2.2319	1.0898	2.4697	2.9315	2.4697	2.9315		1.7651
H10	3.0020	2.1826	2.1826	1.0886	3.0520	2.4297	3.0520	2.4297	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.350	S1	C2	H5	111.517
S1	C2	H6	113.852	S1	C3	C4	91.350
S1	C3	H7	111.517	S1	C3	H8	113.852
C2	S1	C3	76.967	C2	C4	C3	96.720
C2	C4	H9	114.867	C2	C4	H10	110.914
C3	C4	H9	114.867	C3	C4	H10	110.914
C4	C2	H5	113.710	C4	C2	H6	116.145
C4	C3	H7	113.710	C4	C3	H8	116.145
H5	C2	H6	109.337	H7	C3	H8	109.337
H9	C4	H10	108.243

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	S	-0.127
2	C	-0.402
3	C	-0.402
4	C	-0.212
5	H	0.165
6	H	0.215
7	H	0.165
8	H	0.215
9	H	0.220
10	H	0.161

	x	y	z	Total
	-0.703	-1.863	0.000	1.991
CHELPG
AIM
ESP

	x	y	z
x	7.486	0.634	0.000
y	0.634	9.217	0.000
z	0.000	0.000	8.660

<r²>	94.021
(<r²>)^1/2	9.696

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)