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	hartrees
Energy at 0K	-30.679231
Energy at 298.15K	-30.686160
Nuclear repulsion energy	65.005936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3039	86.42
2	A'	3114	3007	2.72
3	A'	3080	2974	30.75
4	A'	3060	2955	42.80
5	A'	1510	1458	0.68
6	A'	1476	1425	2.65
7	A'	1252	1209	3.28
8	A'	1185	1144	1.41
9	A'	969	936	6.13
10	A'	936	904	1.40
11	A'	830	802	7.21
12	A'	695	671	4.90
13	A'	527	509	3.90
14	A'	121	117	1.52
15	A"	3138	3030	5.50
16	A"	3077	2972	93.46
17	A"	1482	1432	0.01
18	A"	1305	1260	3.02
19	A"	1245	1202	10.84
20	A"	1193	1152	11.41
21	A"	1022	987	0.10
22	A"	986	952	0.70
23	A"	812	784	0.17
24	A"	672	649	2.35

Atom	x (Å)	y (Å)	z (Å)
S1	-0.092	1.400	0.000
C2	-0.092	-0.073	1.165
C3	-0.092	-0.073	-1.165
C4	0.277	-1.046	0.000
H5	-1.097	-0.224	1.586
H6	0.639	0.038	1.980
H7	-1.097	-0.224	-1.586
H8	0.639	0.038	-1.980
H9	-0.270	-2.004	0.000
H10	1.358	-1.259	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8775	1.8775	2.4736	2.4832	2.5117	2.4832	2.5117	3.4082	3.0282
C2	1.8775		2.3293	1.5621	1.1011	1.1002	2.9329	3.2299	2.2620	2.2057
C3	1.8775	2.3293		1.5621	2.9329	3.2299	1.1011	1.1002	2.2620	2.2057
C4	2.4736	1.5621	1.5621		2.2542	2.2856	2.2542	2.2856	1.1031	1.1017
H5	2.4832	1.1011	2.9329	2.2542		1.7999	3.1723	3.9748	2.5230	3.1010
H6	2.5117	1.1002	3.2299	2.2856	1.7999		3.9748	3.9591	2.9854	2.4730
H7	2.4832	2.9329	1.1011	2.2542	3.1723	3.9748		1.7999	2.5230	3.1010
H8	2.5117	3.2299	1.1002	2.2856	3.9748	3.9591	1.7999		2.9854	2.4730
H9	3.4082	2.2620	2.2620	1.1031	2.5230	2.9854	2.5230	2.9854		1.7909
H10	3.0282	2.2057	2.2057	1.1017	3.1010	2.4730	3.1010	2.4730	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.505	S1	C2	H5	110.214
S1	C2	H6	112.389	S1	C3	C4	91.505
S1	C3	H7	110.214	S1	C3	H8	112.389
C2	S1	C3	76.680	C2	C4	C3	96.419
C2	C4	H9	115.067	C2	C4	H10	110.609
C3	C4	H9	115.067	C3	C4	H10	110.609
C4	C2	H5	114.539	C4	C2	H6	117.245
C4	C3	H7	114.539	C4	C3	H8	117.245
H5	C2	H6	109.701	H7	C3	H8	109.701
H9	C4	H10	108.641

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/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	S	-0.122
2	C	-0.356
3	C	-0.356
4	C	-0.233
5	H	0.177
6	H	0.194
7	H	0.177
8	H	0.194
9	H	0.181
10	H	0.144

	x	y	z	Total
	0.097	-2.212	0.000	2.215
CHELPG
AIM
ESP

	x	y	z
x	4.859	-0.107	0.000
y	-0.107	8.138	0.000
z	0.000	0.000	7.493

<r²>	71.036
(<r²>)^1/2	8.428

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)