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	hartrees
Energy at 0K	-516.012502
Energy at 298.15K	-516.019374
Nuclear repulsion energy	161.937829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3037	36.29
2	A'	3020	3003	7.14
3	A'	2992	2976	16.15
4	A'	2974	2958	42.15
5	A'	1464	1456	1.92
6	A'	1447	1439	1.13
7	A'	1210	1203	5.25
8	A'	1167	1160	0.43
9	A'	945	940	2.34
10	A'	911	906	0.48
11	A'	815	810	2.23
12	A'	678	674	2.86
13	A'	510	507	3.75
14	A'	124	123	1.45
15	A"	3048	3032	7.62
16	A"	2991	2975	65.11
17	A"	1442	1434	1.42
18	A"	1274	1267	1.00
19	A"	1221	1214	6.88
20	A"	1150	1144	10.33
21	A"	997	991	0.01
22	A"	959	954	0.04
23	A"	799	794	0.02
24	A"	635	632	2.82

Atom	x (Å)	y (Å)	z (Å)
S1	0.328	1.065	0.000
C2	-0.198	-0.314	1.164
C3	-0.198	-0.314	-1.164
C4	-0.198	-1.346	0.000
H5	-1.194	-0.113	1.582
H6	0.512	-0.496	1.980
H7	-1.194	-0.113	-1.582
H8	0.512	-0.496	-1.980
H9	-1.045	-2.050	0.000
H10	0.733	-1.931	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8793	1.8793	2.4672	2.4915	2.5283	2.4915	2.5283	3.4039	3.0231
C2	1.8793		2.3273	1.5552	1.0991	1.0973	2.9280	3.2281	2.2550	2.1991
C3	1.8793	2.3273		1.5552	2.9280	3.2281	1.0991	1.0973	2.2550	2.1991
C4	2.4672	1.5552	1.5552		2.2397	2.2685	2.2397	2.2685	1.1014	1.0996
H5	2.4915	1.0991	2.9280	2.2397		1.7936	3.1646	3.9685	2.5057	3.0860
H6	2.5283	1.0973	3.2281	2.2685	1.7936		3.9685	3.9602	2.9594	2.4551
H7	2.4915	2.9280	1.0991	2.2397	3.1646	3.9685		1.7936	2.5057	3.0860
H8	2.5283	3.2281	1.0973	2.2685	3.9685	3.9602	1.7936		2.9594	2.4551
H9	3.4039	2.2550	2.2550	1.1014	2.5057	2.9594	2.5057	2.9594		1.7818
H10	3.0231	2.1991	2.1991	1.0996	3.0860	2.4551	3.0860	2.4551	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.341	S1	C2	H5	110.809
S1	C2	H6	113.682	S1	C3	C4	91.341
S1	C3	H7	110.809	S1	C3	H8	113.682
C2	S1	C3	76.517	C2	C4	C3	96.875
C2	C4	H9	115.098	C2	C4	H10	110.682
C3	C4	H9	115.098	C3	C4	H10	110.682
C4	C2	H5	113.980	C4	C2	H6	116.504
C4	C3	H7	113.980	C4	C3	H8	116.504
H5	C2	H6	109.487	H7	C3	H8	109.487
H9	C4	H10	108.093

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.175
2	C	-0.152
3	C	-0.152
4	C	-0.155
5	H	0.112
6	H	0.110
7	H	0.112
8	H	0.110
9	H	0.088
10	H	0.103

	x	y	z	Total
	-0.674	-1.912	0.000	2.028
CHELPG
AIM
ESP

	x	y	z
x	6.255	0.625	0.000
y	0.625	7.882	0.000
z	0.000	0.000	7.540

<r²>	95.343
(<r²>)^1/2	9.764

All results from a given calculation for C3H6S (Thietane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₆S (Thietane)