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	hartrees
Energy at 0K	-516.096107
Energy at 298.15K	-516.103169
Nuclear repulsion energy	164.091200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3031	29.24
2	A'	3136	3006	4.90
3	A'	3091	2962	24.33
4	A'	3079	2950	28.74
5	A'	1489	1426	0.38
6	A'	1456	1395	3.59
7	A'	1246	1194	1.35
8	A'	1198	1148	1.05
9	A'	987	946	1.58
10	A'	959	919	1.28
11	A'	859	823	3.29
12	A'	713	684	3.59
13	A'	538	516	3.73
14	A'	149	143	1.56
15	A"	3158	3026	6.15
16	A"	3089	2960	57.88
17	A"	1459	1398	0.03
18	A"	1310	1256	1.27
19	A"	1248	1196	5.75
20	A"	1187	1137	7.81
21	A"	1028	986	0.07
22	A"	1007	965	0.19
23	A"	819	785	0.01
24	A"	700	671	2.23

Atom	x (Å)	y (Å)	z (Å)
S1	0.364	1.032	0.000
C2	-0.220	-0.299	1.142
C3	-0.220	-0.299	-1.142
C4	-0.220	-1.325	0.000
H5	-1.219	-0.051	1.528
H6	0.463	-0.468	1.984
H7	-1.219	-0.051	-1.528
H8	0.463	-0.468	-1.984
H9	-1.058	-2.038	0.000
H10	0.718	-1.896	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8483	1.8483	2.4276	2.4525	2.4892	2.4525	2.4892	3.3829	2.9488
C2	1.8483		2.2848	1.5354	1.0993	1.0973	2.8622	3.2049	2.2431	2.1763
C3	1.8483	2.2848		1.5354	2.8622	3.2049	1.0993	1.0973	2.2431	2.1763
C4	2.4276	1.5354	1.5354		2.2262	2.2666	2.2262	2.2666	1.1003	1.0986
H5	2.4525	1.0993	2.8622	2.2262		1.7921	3.0567	3.9169	2.5117	3.0810
H6	2.4892	1.0973	3.2049	2.2666	1.7921		3.9169	3.9685	2.9521	2.4577
H7	2.4525	2.8622	1.0993	2.2262	3.0567	3.9169		1.7921	2.5117	3.0810
H8	2.4892	3.2049	1.0973	2.2666	3.9169	3.9685	1.7921		2.9521	2.4577
H9	3.3829	2.2431	2.2431	1.1003	2.5117	2.9521	2.5117	2.9521		1.7821
H10	2.9488	2.1763	2.1763	1.0986	3.0810	2.4577	3.0810	2.4577	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.208	S1	C2	H5	110.004
S1	C2	H6	112.861	S1	C3	C4	91.208
S1	C3	H7	110.004	S1	C3	H8	112.861
C2	S1	C3	76.350	C2	C4	C3	96.150
C2	C4	H9	115.659	C2	C4	H10	110.326
C3	C4	H9	115.659	C3	C4	H10	110.326
C4	C2	H5	114.317	C4	C2	H6	117.883
C4	C3	H7	114.317	C4	C3	H8	117.883
H5	C2	H6	109.342	H7	C3	H8	109.342
H9	C4	H10	108.279

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.085
2	C	-0.124
3	C	-0.124
4	C	-0.052
5	H	0.074
6	H	0.069
7	H	0.074
8	H	0.069
9	H	0.043
10	H	0.056

	x	y	z	Total
	-0.699	-1.764	0.000	1.897
CHELPG
AIM
ESP

<r²>	93.166
(<r²>)^1/2	9.652

All results from a given calculation for C3H6S (Thietane)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)