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	hartrees
Energy at 0K	-516.009496
Energy at 298.15K	-516.016542
HF Energy	-516.009496
Nuclear repulsion energy	164.788158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3017	19.39
2	A'	3136	2987	9.10
3	A'	3095	2948	12.33
4	A'	3079	2933	30.27
5	A'	1506	1434	1.69
6	A'	1479	1408	2.70
7	A'	1256	1197	1.96
8	A'	1208	1150	0.94
9	A'	988	941	1.47
10	A'	958	912	0.87
11	A'	863	822	3.82
12	A'	715	680	2.15
13	A'	532	506	2.42
14	A'	142	135	1.53
15	A"	3164	3013	5.75
16	A"	3095	2948	47.69
17	A"	1478	1408	0.31
18	A"	1313	1250	1.55
19	A"	1253	1193	9.46
20	A"	1192	1135	9.96
21	A"	1028	979	0.02
22	A"	1003	956	0.11
23	A"	812	773	0.06
24	A"	714	680	2.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.327	1.039	0.000
C2	-0.198	-0.299	1.147
C3	-0.198	-0.299	-1.147
C4	-0.198	-1.325	0.000
H5	-1.188	-0.104	1.561
H6	0.508	-0.484	1.955
H7	-1.188	-0.104	-1.561
H8	0.508	-0.484	-1.955
H9	-1.044	-2.015	0.000
H10	0.725	-1.908	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8388	1.8388	2.4221	2.4573	2.4854	2.4573	2.4854	3.3480	2.9737
C2	1.8388		2.2933	1.5390	1.0906	1.0891	2.8894	3.1867	2.2307	2.1805
C3	1.8388	2.2933		1.5390	2.8894	3.1867	1.0906	1.0891	2.2307	2.1805
C4	2.4221	1.5390	1.5390		2.2155	2.2424	2.2155	2.2424	1.0917	1.0910
H5	2.4573	1.0906	2.8894	2.2155		1.7816	3.1219	3.9221	2.4718	3.0574
H6	2.4854	1.0891	3.1867	2.2424	1.7816		3.9221	3.9108	2.9281	2.4283
H7	2.4573	2.8894	1.0906	2.2155	3.1219	3.9221		1.7816	2.4718	3.0574
H8	2.4854	3.1867	1.0891	2.2424	3.9221	3.9108	1.7816		2.9281	2.4283
H9	3.3480	2.2307	2.2307	1.0917	2.4718	2.9281	2.4718	2.9281		1.7720
H10	2.9737	2.1805	2.1805	1.0910	3.0574	2.4283	3.0574	2.4283	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.186	S1	C2	H5	111.467
S1	C2	H6	113.705	S1	C3	C4	91.186
S1	C3	H7	111.467	S1	C3	H8	113.705
C2	S1	C3	77.159	C2	C4	C3	96.334
C2	C4	H9	114.917	C2	C4	H10	110.864
C3	C4	H9	114.917	C3	C4	H10	110.864
C4	C2	H5	113.725	C4	C2	H6	116.082
C4	C3	H7	113.725	C4	C3	H8	116.082
H5	C2	H6	109.649	H7	C3	H8	109.649
H9	C4	H10	108.551

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.122
2	C	-0.247
3	C	-0.247
4	C	-0.224
5	H	0.144
6	H	0.144
7	H	0.144
8	H	0.144
9	H	0.125
10	H	0.139

	x	y	z	Total
	-0.791	-1.833	0.000	1.996
CHELPG
AIM
ESP

	x	y	z
x	6.275	0.668	0.000
y	0.668	7.628	0.000
z	0.000	0.000	7.406

<r²>	92.515
(<r²>)^1/2	9.618

All results from a given calculation for C3H6S (Thietane)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₆S (Thietane)