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	hartrees
Energy at 0K	-516.173881
Energy at 298.15K	-516.180897
HF Energy	-516.173881
Nuclear repulsion energy	164.007769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3007	34.09
2	A'	3091	2976	8.57
3	A'	3063	2949	21.82
4	A'	3048	2934	37.90
5	A'	1511	1455	0.85
6	A'	1488	1433	3.44
7	A'	1254	1208	1.26
8	A'	1206	1160	0.77
9	A'	983	946	2.78
10	A'	942	907	0.35
11	A'	849	817	2.70
12	A'	707	680	2.36
13	A'	533	513	2.83
14	A'	136	131	1.25
15	A"	3118	3002	9.22
16	A"	3062	2948	65.42
17	A"	1487	1431	0.01
18	A"	1314	1265	3.40
19	A"	1260	1212	7.69
20	A"	1194	1150	7.58
21	A"	1035	996	0.06
22	A"	987	950	0.16
23	A"	828	797	0.00
24	A"	675	650	1.94

Atom	x (Å)	y (Å)	z (Å)
S1	0.307	1.052	0.000
C2	-0.185	-0.306	1.152
C3	-0.185	-0.306	-1.152
C4	-0.185	-1.332	0.000
H5	-1.170	-0.131	1.581
H6	0.528	-0.486	1.953
H7	-1.170	-0.131	-1.581
H8	0.528	-0.486	-1.953
H9	-1.029	-2.022	0.000
H10	0.733	-1.916	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8484	1.8484	2.4344	2.4662	2.4955	2.4662	2.4955	3.3521	2.9992
C2	1.8484		2.3047	1.5424	1.0886	1.0871	2.9110	3.1909	2.2322	2.1825
C3	1.8484	2.3047		1.5424	2.9110	3.1909	1.0886	1.0871	2.2322	2.1825
C4	2.4344	1.5424	1.5424		2.2166	2.2444	2.2166	2.2444	1.0901	1.0888
H5	2.4662	1.0886	2.9110	2.2166		1.7746	3.1626	3.9369	2.4693	3.0516
H6	2.4955	1.0871	3.1909	2.2444	1.7746		3.9369	3.9051	2.9321	2.4291
H7	2.4662	2.9110	1.0886	2.2166	3.1626	3.9369		1.7746	2.4693	3.0516
H8	2.4955	3.1909	1.0871	2.2444	3.9369	3.9051	1.7746		2.9321	2.4291
H9	3.3521	2.2322	2.2322	1.0901	2.4693	2.9321	2.4693	2.9321		1.7654
H10	2.9992	2.1825	2.1825	1.0888	3.0516	2.4291	3.0516	2.4291	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.312	S1	C2	H5	111.584
S1	C2	H6	113.915	S1	C3	C4	91.312
S1	C3	H7	111.584	S1	C3	H8	113.915
C2	S1	C3	77.132	C2	C4	C3	96.680
C2	C4	H9	114.890	C2	C4	H10	110.913
C3	C4	H9	114.890	C3	C4	H10	110.913
C4	C2	H5	113.691	C4	C2	H6	116.119
C4	C3	H7	113.691	C4	C3	H8	116.119
H5	C2	H6	109.301	H7	C3	H8	109.301
H9	C4	H10	108.235

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/Def2TZVPP

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	-0.136
2	C	-0.148
3	C	-0.148
4	C	-0.122
5	H	0.100
6	H	0.101
7	H	0.100
8	H	0.101
9	H	0.075
10	H	0.079

	x	y	z	Total
	-0.647	-1.808	0.000	1.920
CHELPG
AIM
ESP

	x	y	z
x	6.637	0.735	0.000
y	0.735	8.484	0.000
z	0.000	0.000	8.230

<r²>	93.690
(<r²>)^1/2	9.679

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₆S (Thietane)