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	hartrees
Energy at 0K	-515.753551
Energy at 298.15K	-515.760518
Nuclear repulsion energy	163.027899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3039	27.64
2	A'	3045	3011	7.48
3	A'	3004	2970	23.78
4	A'	2990	2956	45.05
5	A'	1464	1448	1.06
6	A'	1437	1421	5.06
7	A'	1221	1207	2.20
8	A'	1167	1154	1.44
9	A'	965	954	3.65
10	A'	930	920	0.78
11	A'	836	826	2.81
12	A'	686	679	2.83
13	A'	512	506	3.53
14	A'	156	154	1.66
15	A"	3069	3034	9.48
16	A"	3003	2969	63.46
17	A"	1436	1420	0.01
18	A"	1272	1257	3.30
19	A"	1218	1205	11.90
20	A"	1160	1146	8.35
21	A"	1006	995	0.12
22	A"	978	966	0.21
23	A"	810	801	0.05
24	A"	664	657	1.87

Atom	x (Å)	y (Å)	z (Å)
S1	0.385	1.035	0.000
C2	-0.233	-0.295	1.149
C3	-0.233	-0.295	-1.149
C4	-0.233	-1.328	0.000
H5	-1.242	-0.053	1.522
H6	0.434	-0.499	2.000
H7	-1.242	-0.053	-1.522
H8	0.434	-0.499	-2.000
H9	-1.075	-2.043	0.000
H10	0.709	-1.902	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8631	1.8631	2.4427	2.4791	2.5212	2.4791	2.5212	3.4065	2.9541
C2	1.8631		2.2984	1.5455	1.1024	1.1004	2.8655	3.2258	2.2549	2.1881
C3	1.8631	2.2984		1.5455	2.8655	3.2258	1.1024	1.1004	2.2549	2.1881
C4	2.4427	1.5455	1.5455		2.2272	2.2657	2.2272	2.2657	1.1043	1.1020
H5	2.4791	1.1024	2.8655	2.2272		1.7991	3.0436	3.9259	2.5106	3.0881
H6	2.5212	1.1004	3.2258	2.2657	1.7991		3.9259	4.0005	2.9430	2.4582
H7	2.4791	2.8655	1.1024	2.2272	3.0436	3.9259		1.7991	2.5106	3.0881
H8	2.5212	3.2258	1.1004	2.2657	3.9259	4.0005	1.7991		2.9430	2.4582
H9	3.4065	2.2549	2.2549	1.1043	2.5106	2.9430	2.5106	2.9430		1.7889
H10	2.9541	2.1881	2.1881	1.1020	3.0881	2.4582	3.0881	2.4582	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.065	S1	C2	H5	110.813
S1	C2	H6	114.106	S1	C3	C4	91.065
S1	C3	H7	110.813	S1	C3	H8	114.106
C2	S1	C3	76.169	C2	C4	C3	96.076
C2	C4	H9	115.628	C2	C4	H10	110.352
C3	C4	H9	115.628	C3	C4	H10	110.352
C4	C2	H5	113.464	C4	C2	H6	116.809
C4	C3	H7	113.464	C4	C3	H8	116.809
H5	C2	H6	109.517	H7	C3	H8	109.517
H9	C4	H10	108.352

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: PBEPBE/6-31+G**

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	0.050
2	C	-0.408
3	C	-0.408
4	C	-0.389
5	H	0.201
6	H	0.196
7	H	0.201
8	H	0.196
9	H	0.176
10	H	0.186

	x	y	z	Total
	-0.814	-1.881	0.000	2.050
CHELPG
AIM
ESP

	x	y	z
x	7.213	0.655	0.000
y	0.655	8.639	0.000
z	0.000	0.000	8.036

<r²>	94.606
(<r²>)^1/2	9.727

All results from a given calculation for C3H6S (Thietane)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₆S (Thietane)