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	hartrees
Energy at 0K	-514.640236
Energy at 298.15K	-514.647470
HF Energy	-514.640236
Nuclear repulsion energy	164.496161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	2985	48.44
2	A'	3241	2944	19.21
3	A'	3226	2931	16.67
4	A'	3196	2904	43.59
5	A'	1641	1491	0.76
6	A'	1605	1458	2.31
7	A'	1385	1259	3.45
8	A'	1310	1191	0.65
9	A'	1071	973	3.00
10	A'	1000	909	0.10
11	A'	912	829	5.36
12	A'	769	699	4.62
13	A'	589	535	4.07
14	A'	129	117	1.63
15	A"	3280	2980	7.41
16	A"	3224	2929	81.76
17	A"	1613	1466	0.02
18	A"	1432	1301	4.38
19	A"	1367	1242	13.23
20	A"	1315	1195	8.65
21	A"	1123	1021	0.04
22	A"	1044	948	0.43
23	A"	888	807	0.07
24	A"	745	677	4.31

Atom	x (Å)	y (Å)	z (Å)
S1	0.300	1.050	0.000
C2	-0.182	-0.310	1.149
C3	-0.182	-0.310	-1.149
C4	-0.182	-1.334	0.000
H5	-1.155	-0.113	1.574
H6	0.536	-0.455	1.942
H7	-1.155	-0.113	-1.574
H8	0.536	-0.455	-1.942
H9	-1.020	-2.021	0.000
H10	0.733	-1.912	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8446	1.8446	2.4322	2.4392	2.4680	2.4392	2.4680	3.3423	2.9935
C2	1.8446		2.2985	1.5393	1.0802	1.0793	2.8990	3.1765	2.2247	2.1737
C3	1.8446	2.2985		1.5393	2.8990	3.1765	1.0802	1.0793	2.2247	2.1737
C4	2.4322	1.5393	1.5393		2.2174	2.2490	2.2174	2.2490	1.0834	1.0822
H5	2.4392	1.0802	2.8990	2.2174		1.7646	3.1486	3.9167	2.4769	3.0465
H6	2.4680	1.0793	3.1765	2.2490	1.7646		3.9167	3.8831	2.9398	2.4354
H7	2.4392	2.8990	1.0802	2.2174	3.1486	3.9167		1.7646	2.4769	3.0465
H8	2.4680	3.1765	1.0793	2.2490	3.9167	3.8831	1.7646		2.9398	2.4354
H9	3.3423	2.2247	2.2247	1.0834	2.4769	2.9398	2.4769	2.9398		1.7564
H10	2.9935	2.1737	2.1737	1.0822	3.0465	2.4354	3.0465	2.4354	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.448	S1	C2	H5	110.266
S1	C2	H6	112.496	S1	C3	C4	91.448
S1	C3	H7	110.266	S1	C3	H8	112.496
C2	S1	C3	77.078	C2	C4	C3	96.593
C2	C4	H9	114.928	C2	C4	H10	110.822
C3	C4	H9	114.928	C3	C4	H10	110.822
C4	C2	H5	114.523	C4	C2	H6	117.290
C4	C3	H7	114.523	C4	C3	H8	117.290
H5	C2	H6	109.597	H7	C3	H8	109.597
H9	C4	H10	108.391

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/TZVP

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	-0.110
2	C	-0.173
3	C	-0.173
4	C	-0.165
5	H	0.104
6	H	0.111
7	H	0.104
8	H	0.111
9	H	0.100
10	H	0.091

	x	y	z	Total
	-0.687	-2.138	0.000	2.246
CHELPG
AIM
ESP

	x	y	z
x	5.935	0.720	0.000
y	0.720	7.746	0.000
z	0.000	0.000	7.585

<r²>	93.326
(<r²>)^1/2	9.661

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₃H₆S (Thietane)