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	hartrees
Energy at 0K	-513.497151
Energy at 298.15K	-513.504062
Nuclear repulsion energy	159.308240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3086	19.03
2	A'	3141	3030	9.38
3	A'	3125	3015	3.62
4	A'	3090	2982	25.50
5	A'	1550	1495	0.13
6	A'	1530	1476	6.21
7	A'	1256	1212	2.07
8	A'	1223	1180	0.36
9	A'	959	925	1.79
10	A'	920	888	0.41
11	A'	827	798	4.98
12	A'	688	664	5.65
13	A'	525	506	7.15
14	A'	115	111	1.77
15	A"	3194	3082	1.68
16	A"	3124	3014	39.68
17	A"	1522	1468	1.22
18	A"	1344	1297	6.78
19	A"	1286	1241	12.77
20	A"	1200	1158	9.15
21	A"	1057	1020	0.09
22	A"	973	939	0.43
23	A"	797	769	0.01
24	A"	609	587	4.24

Atom	x (Å)	y (Å)	z (Å)
S1	0.327	1.109	0.000
C2	-0.200	-0.351	1.175
C3	-0.200	-0.351	-1.175
C4	-0.200	-1.373	0.000
H5	-1.188	-0.141	1.582
H6	0.533	-0.506	1.964
H7	-1.188	-0.141	-1.582
H8	0.533	-0.506	-1.964
H9	-1.053	-2.055	0.000
H10	0.728	-1.951	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.9471	1.9471	2.5375	2.5222	2.5519	2.5222	2.5519	3.4526	3.0862
C2	1.9471		2.3508	1.5575	1.0892	1.0879	2.9366	3.2280	2.2395	2.1910
C3	1.9471	2.3508		1.5575	2.9366	3.2280	1.0892	1.0879	2.2395	2.1910
C4	2.5375	1.5575	1.5575		2.2352	2.2687	2.2352	2.2687	1.0930	1.0925
H5	2.5222	1.0892	2.9366	2.2352		1.8006	3.1638	3.9589	2.4868	3.0735
H6	2.5519	1.0879	3.2280	2.2687	1.8006		3.9589	3.9289	2.9623	2.4461
H7	2.5222	2.9366	1.0892	2.2352	3.1638	3.9589		1.8006	2.4868	3.0735
H8	2.5519	3.2280	1.0879	2.2687	3.9589	3.9289	1.8006		2.9623	2.4461
H9	3.4526	2.2395	2.2395	1.0930	2.4868	2.9623	2.4868	2.9623		1.7839
H10	3.0862	2.1910	2.1910	1.0925	3.0735	2.4461	3.0735	2.4461	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.094	S1	C2	H5	109.045
S1	C2	H6	111.277	S1	C3	C4	92.094
S1	C3	H7	109.045	S1	C3	H8	111.277
C2	S1	C3	74.266	C2	C4	C3	97.989
C2	C4	H9	114.188	C2	C4	H10	110.305
C3	C4	H9	114.188	C3	C4	H10	110.305
C4	C2	H5	114.075	C4	C2	H6	116.977
C4	C3	H7	114.075	C4	C3	H8	116.977
H5	C2	H6	111.593	H7	C3	H8	111.593
H9	C4	H10	109.426

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/3-21G

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	ESP
1	S	0.193	-0.294
2	C	-0.587	0.103
3	C	-0.587	0.103
4	C	-0.363	-0.485
5	H	0.231	0.057
6	H	0.228	0.067
7	H	0.231	0.057
8	H	0.228	0.067
9	H	0.206	0.163
10	H	0.220	0.164

	x	y	z	Total
	-0.752	-2.242	0.000	2.365
CHELPG
AIM
ESP	-0.747	-2.268	0.000	2.387

	x	y	z
x	5.096	0.837	0.000
y	0.837	7.226	0.000
z	0.000	0.000	6.845

<r²>	98.268
(<r²>)^1/2	9.913

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₃H₆S (Thietane)