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	hartrees
Energy at 0K	-512.311779
Energy at 298.15K	-512.318790
HF Energy	-511.980680
Nuclear repulsion energy	158.986019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3088	15.98
2	A'	3180	3036	9.44
3	A'	3156	3012	4.06
4	A'	3123	2980	21.21
5	A'	1583	1511	0.30
6	A'	1566	1495	5.53
7	A'	1288	1230	2.71
8	A'	1243	1187	0.42
9	A'	980	935	1.56
10	A'	920	879	0.41
11	A'	865	825	3.61
12	A'	671	641	3.91
13	A'	514	490	4.98
14	A'	168	160	1.68
15	A"	3232	3085	2.26
16	A"	3156	3013	30.50
17	A"	1557	1486	0.46
18	A"	1373	1310	4.47
19	A"	1304	1244	15.78
20	A"	1219	1163	5.58
21	A"	1067	1019	0.23
22	A"	965	921	0.46
23	A"	810	773	0.09
24	A"	603	576	2.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.432	1.078	0.000
C2	-0.264	-0.330	1.169
C3	-0.264	-0.330	-1.169
C4	-0.264	-1.365	0.000
H5	-1.264	-0.045	1.494
H6	0.397	-0.518	2.013
H7	-1.264	-0.045	-1.494
H8	0.397	-0.518	-2.013
H9	-1.106	-2.061	0.000
H10	0.678	-1.920	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.9581	1.9581	2.5399	2.5237	2.5694	2.5237	2.5694	3.4955	3.0084
C2	1.9581		2.3389	1.5615	1.0895	1.0881	2.8591	3.2559	2.2524	2.1869
C3	1.9581	2.3389		1.5615	2.8591	3.2559	1.0895	1.0881	2.2524	2.1869
C4	2.5399	1.5615	1.5615		2.2301	2.2817	2.2301	2.2817	1.0928	1.0930
H5	2.5237	1.0895	2.8591	2.2301		1.8036	2.9875	3.9092	2.5140	3.0850
H6	2.5694	1.0881	3.2559	2.2817	1.8036		3.9092	4.0263	2.9483	2.4692
H7	2.5237	2.8591	1.0895	2.2301	2.9875	3.9092		1.8036	2.5140	3.0850
H8	2.5694	3.2559	1.0881	2.2817	3.9092	4.0263	1.8036		2.9483	2.4692
H9	3.4955	2.2524	2.2524	1.0928	2.5140	2.9483	2.5140	2.9483		1.7891
H10	3.0084	2.1869	2.1869	1.0930	3.0850	2.4692	3.0850	2.4692	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.674	S1	C2	H5	108.418
S1	C2	H6	111.820	S1	C3	C4	91.674
S1	C3	H7	108.418	S1	C3	H8	111.820
C2	S1	C3	73.345	C2	C4	C3	96.996
C2	C4	H9	114.976	C2	C4	H10	109.682
C3	C4	H9	114.976	C3	C4	H10	109.682
C4	C2	H5	113.341	C4	C2	H6	117.782
C4	C3	H7	113.341	C4	C3	H8	117.782
H5	C2	H6	111.842	H7	C3	H8	111.842
H9	C4	H10	109.868

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: MP2/3-21G

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	0.178	-0.283
2	C	-0.553	0.080
3	C	-0.553	0.080
4	C	-0.373	-0.388
5	H	0.222	0.055
6	H	0.219	0.067
7	H	0.222	0.055
8	H	0.219	0.067
9	H	0.201	0.133
10	H	0.218	0.133

	x	y	z	Total
	-0.962	-2.067	0.000	2.280
CHELPG
AIM
ESP	-0.988	-2.079	0.000	2.301

	x	y	z
x	5.274	1.038	0.000
y	1.038	6.978	0.000
z	0.000	0.000	6.745

<r²>	98.887
(<r²>)^1/2	9.944

All results from a given calculation for C3H6S (Thietane)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₃H₆S (Thietane)