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	hartrees
Energy at 0K	-516.040414
Energy at 298.15K	-516.047348
Nuclear repulsion energy	159.813952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3069	31.04
2	A'	3126	3007	18.50
3	A'	3116	2998	1.49
4	A'	3074	2958	37.64
5	A'	1548	1489	0.22
6	A'	1531	1473	4.45
7	A'	1270	1221	3.20
8	A'	1227	1181	0.50
9	A'	983	946	3.21
10	A'	949	913	0.65
11	A'	836	805	4.34
12	A'	702	675	5.02
13	A'	521	502	6.99
14	A'	109	104	1.96
15	A"	3186	3065	2.52
16	A"	3116	2998	56.61
17	A"	1524	1466	0.48
18	A"	1348	1297	7.39
19	A"	1284	1235	9.46
20	A"	1217	1171	10.37
21	A"	1046	1006	0.06
22	A"	1010	972	0.40
23	A"	835	804	0.02
24	A"	617	593	3.66

Atom	x (Å)	y (Å)	z (Å)
S1	0.295	1.113	0.000
C2	-0.180	-0.355	1.172
C3	-0.180	-0.355	-1.172
C4	-0.180	-1.367	0.000
H5	-1.159	-0.167	1.613
H6	0.567	-0.498	1.953
H7	-1.159	-0.167	-1.613
H8	0.567	-0.498	-1.953
H9	-1.032	-2.055	0.000
H10	0.737	-1.965	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.9373	1.9373	2.5252	2.5213	2.5458	2.5213	2.5458	3.4346	3.1099
C2	1.9373		2.3440	1.5487	1.0908	1.0897	2.9585	3.2158	2.2340	2.1925
C3	1.9373	2.3440		1.5487	2.9585	3.2158	1.0908	1.0897	2.2340	2.1925
C4	2.5252	1.5487	1.5487		2.2365	2.2642	2.2365	2.2642	1.0952	1.0943
H5	2.5213	1.0908	2.9585	2.2365		1.7902	3.2266	3.9756	2.4863	3.0709
H6	2.5458	1.0897	3.2158	2.2642	1.7902		3.9756	3.9053	2.9656	2.4486
H7	2.5213	2.9585	1.0908	2.2365	3.2266	3.9756		1.7902	2.4863	3.0709
H8	2.5458	3.2158	1.0897	2.2642	3.9756	3.9053	1.7902		2.9656	2.4486
H9	3.4346	2.2340	2.2340	1.0952	2.4863	2.9656	2.4863	2.9656		1.7709
H10	3.1099	2.1925	2.1925	1.0943	3.0709	2.4486	3.0709	2.4486	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.148	S1	C2	H5	109.542
S1	C2	H6	111.402	S1	C3	C4	92.148
S1	C3	H7	109.542	S1	C3	H8	111.402
C2	S1	C3	74.452	C2	C4	C3	98.358
C2	C4	H9	114.237	C2	C4	H10	110.933
C3	C4	H9	114.237	C3	C4	H10	110.933
C4	C2	H5	114.735	C4	C2	H6	117.159
C4	C3	H7	114.735	C4	C3	H8	117.159
H5	C2	H6	110.381	H7	C3	H8	110.381
H9	C4	H10	107.969

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/6-31G

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	0.156
2	C	-0.468
3	C	-0.468
4	C	-0.221
5	H	0.176
6	H	0.173
7	H	0.176
8	H	0.173
9	H	0.148
10	H	0.156

	x	y	z	Total
	-0.707	-2.326	0.000	2.431
CHELPG
AIM
ESP

	x	y	z
x	5.466	0.727	0.000
y	0.727	7.540	0.000
z	0.000	0.000	7.093

<r²>	97.770
(<r²>)^1/2	9.888

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₃H₆S (Thietane)