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	hartrees
Energy at 0K	-30.563323
Energy at 298.15K	-30.570244
Nuclear repulsion energy	64.553261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3069	79.85
2	A'	3161	3027	11.34
3	A'	3124	2991	23.73
4	A'	3100	2968	37.81
5	A'	1514	1450	0.13
6	A'	1486	1423	6.44
7	A'	1275	1220	0.40
8	A'	1202	1151	1.00
9	A'	988	946	8.42
10	A'	966	925	4.95
11	A'	827	792	10.53
12	A'	720	689	7.57
13	A'	529	507	3.49
14	A'	82	79	1.47
15	A"	3198	3062	2.30
16	A"	3120	2988	89.60
17	A"	1485	1422	3.21
18	A"	1336	1279	19.19
19	A"	1271	1217	15.61
20	A"	1223	1171	6.83
21	A"	1044	1000	1.13
22	A"	1030	987	0.02
23	A"	839	803	0.19
24	A"	663	635	1.39

Atom	x (Å)	y (Å)	z (Å)
S1	0.263	1.111	0.000
C2	-0.160	-0.345	1.174
C3	-0.160	-0.345	-1.174
C4	-0.160	-1.371	0.000
H5	-1.142	-0.191	1.640
H6	0.603	-0.499	1.948
H7	-1.142	-0.191	-1.640
H8	0.603	-0.499	-1.948
H9	-1.018	-2.060	0.000
H10	0.760	-1.974	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.9178	1.9178	2.5179	2.5224	2.5496	2.5224	2.5496	3.4198	3.1245
C2	1.9178		2.3488	1.5595	1.0982	1.0974	2.9853	3.2176	2.2485	2.2089
C3	1.9178	2.3488		1.5595	2.9853	3.2176	1.0982	1.0974	2.2485	2.2089
C4	2.5179	1.5595	1.5595		2.2470	2.2663	2.2470	2.2663	1.1002	1.1002
H5	2.5224	1.0982	2.9853	2.2470		1.7992	3.2809	4.0020	2.4897	3.0806
H6	2.5496	1.0974	3.2176	2.2663	1.7992		4.0020	3.8951	2.9762	2.4480
H7	2.5224	2.9853	1.0982	2.2470	3.2809	4.0020		1.7992	2.4897	3.0806
H8	2.5496	3.2176	1.0974	2.2663	4.0020	3.8951	1.7992		2.9762	2.4480
H9	3.4198	2.2485	2.2485	1.1002	2.4897	2.9762	2.4897	2.9762		1.7805
H10	3.1245	2.2089	2.2089	1.1002	3.0806	2.4480	3.0806	2.4480	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.198	S1	C2	H5	110.543
S1	C2	H6	112.606	S1	C3	C4	92.198
S1	C3	H7	110.543	S1	C3	H8	112.606
C2	S1	C3	75.520	C2	C4	C3	97.710
C2	C4	H9	114.320	C2	C4	H10	111.127
C3	C4	H9	114.320	C3	C4	H10	111.127
C4	C2	H5	114.318	C4	C2	H6	115.990
C4	C3	H7	114.318	C4	C3	H8	115.990
H5	C2	H6	110.061	H7	C3	H8	110.061
H9	C4	H10	108.035

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B1B95/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	0.101
2	C	-0.525
3	C	-0.525
4	C	-0.158
5	H	0.195
6	H	0.202
7	H	0.195
8	H	0.202
9	H	0.171
10	H	0.144

	x	y	z	Total
	-0.574	-2.340	0.000	2.409
CHELPG
AIM
ESP

	x	y	z
x	4.631	0.938	0.000
y	0.938	7.681	0.000
z	0.000	0.000	7.285

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₃H₆S (Thietane)