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	hartrees
Energy at 0K	-516.095795
Energy at 298.15K	-516.102809
Nuclear repulsion energy	163.195457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3023	38.39
2	A'	3114	2991	9.20
3	A'	3087	2964	16.44
4	A'	3068	2946	39.07
5	A'	1540	1479	1.85
6	A'	1514	1454	2.25
7	A'	1277	1226	4.12
8	A'	1218	1169	0.78
9	A'	997	957	3.64
10	A'	951	913	0.25
11	A'	853	819	3.13
12	A'	712	684	3.42
13	A'	534	513	3.42
14	A'	135	130	1.69
15	A"	3144	3019	7.49
16	A"	3085	2963	67.64
17	A"	1515	1455	0.52
18	A"	1331	1278	1.83
19	A"	1271	1221	10.98
20	A"	1212	1164	9.85
21	A"	1047	1006	0.04
22	A"	999	959	0.15
23	A"	839	805	0.06
24	A"	677	650	2.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.334	1.053	0.000
C2	-0.202	-0.307	1.153
C3	-0.202	-0.307	-1.153
C4	-0.202	-1.335	0.000
H5	-1.196	-0.106	1.563
H6	0.496	-0.496	1.972
H7	-1.196	-0.106	-1.563
H8	0.496	-0.496	-1.972
H9	-1.043	-2.037	0.000
H10	0.727	-1.914	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8619	1.8619	2.4472	2.4757	2.5129	2.4757	2.5129	3.3832	2.9925
C2	1.8619		2.3062	1.5446	1.0938	1.0924	2.8994	3.2075	2.2429	2.1847
C3	1.8619	2.3062		1.5446	2.8994	3.2075	1.0938	1.0924	2.2429	2.1847
C4	2.4472	1.5446	1.5446		2.2226	2.2534	2.2226	2.2534	1.0961	1.0941
H5	2.4757	1.0938	2.8994	2.2226		1.7837	3.1264	3.9384	2.4887	3.0668
H6	2.5129	1.0924	3.2075	2.2534	1.7837		3.9384	3.9436	2.9379	2.4392
H7	2.4757	2.8994	1.0938	2.2226	3.1264	3.9384		1.7837	2.4887	3.0668
H8	2.5129	3.2075	1.0924	2.2534	3.9384	3.9436	1.7837		2.9379	2.4392
H9	3.3832	2.2429	2.2429	1.0961	2.4887	2.9379	2.4887	2.9379		1.7742
H10	2.9925	2.1847	2.1847	1.0941	3.0668	2.4392	3.0668	2.4392	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.356	S1	C2	H5	111.100
S1	C2	H6	114.009	S1	C3	C4	91.356
S1	C3	H7	111.100	S1	C3	H8	114.009
C2	S1	C3	76.533	C2	C4	C3	96.579
C2	C4	H9	115.235	C2	C4	H10	110.614
C3	C4	H9	115.235	C3	C4	H10	110.614
C4	C2	H5	113.694	C4	C2	H6	116.367
C4	C3	H7	113.694	C4	C3	H8	116.367
H5	C2	H6	109.352	H7	C3	H8	109.352
H9	C4	H10	108.207

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/6-31G*

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	CHELPG	AIM	ESP
1	S	0.060	-0.321	-0.067	-0.295
2	C	-0.400	0.231	-0.072	0.149
3	C	-0.400	0.231	-0.072	0.149
4	C	-0.264	-0.316	0.038	-0.410
5	H	0.173	-0.005	0.033	0.031
6	H	0.173	0.009	0.036	0.044
7	H	0.173	-0.005	0.033	0.031
8	H	0.173	0.009	0.036	0.044
9	H	0.151	0.088	0.013	0.131
10	H	0.160	0.080	0.022	0.125

	x	y	Total
	-0.715	-1.944	2.071
CHELPG	-0.717	-1.915	2.044
AIM	-0.202	-0.410	0.457
ESP	-0.732	-1.973	2.105

	x	y	z
x	5.744	0.663	0.000
y	0.663	7.271	0.000
z	0.000	0.000	7.029

<r²>	94.152
(<r²>)^1/2	9.703

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)