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	hartrees
Energy at 0K	-516.096060
Energy at 298.15K	-516.103075
Nuclear repulsion energy	163.187633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3015	38.41
2	A'	3114	2983	8.97
3	A'	3086	2957	16.61
4	A'	3067	2938	38.91
5	A'	1541	1476	1.91
6	A'	1513	1450	2.20
7	A'	1277	1223	4.10
8	A'	1218	1167	0.79
9	A'	997	955	3.67
10	A'	951	911	0.25
11	A'	853	817	3.13
12	A'	712	682	3.42
13	A'	534	512	3.43
14	A'	136	131	1.68
15	A"	3143	3011	7.46
16	A"	3085	2955	67.66
17	A"	1516	1452	0.52
18	A"	1330	1274	1.75
19	A"	1270	1217	11.30
20	A"	1213	1162	9.63
21	A"	1048	1004	0.04
22	A"	999	957	0.15
23	A"	839	804	0.05
24	A"	676	648	2.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.333	1.054	0.000
C2	-0.201	-0.307	1.153
C3	-0.201	-0.307	-1.153
C4	-0.201	-1.335	0.000
H5	-1.195	-0.108	1.564
H6	0.498	-0.496	1.971
H7	-1.195	-0.108	-1.564
H8	0.498	-0.496	-1.971
H9	-1.042	-2.037	0.000
H10	0.728	-1.914	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8619	1.8619	2.4475	2.4757	2.5130	2.4757	2.5130	3.3830	2.9936
C2	1.8619		2.3064	1.5446	1.0938	1.0924	2.9004	3.2072	2.2429	2.1846
C3	1.8619	2.3064		1.5446	2.9004	3.2072	1.0938	1.0924	2.2429	2.1846
C4	2.4475	1.5446	1.5446		2.2226	2.2534	2.2226	2.2534	1.0960	1.0941
H5	2.4757	1.0938	2.9004	2.2226		1.7836	3.1286	3.9390	2.4885	3.0664
H6	2.5130	1.0924	3.2072	2.2534	1.7836		3.9390	3.9425	2.9383	2.4388
H7	2.4757	2.9004	1.0938	2.2226	3.1286	3.9390		1.7836	2.4885	3.0664
H8	2.5130	3.2072	1.0924	2.2534	3.9390	3.9425	1.7836		2.9383	2.4388
H9	3.3830	2.2429	2.2429	1.0960	2.4885	2.9383	2.4885	2.9383		1.7742
H10	2.9936	2.1846	2.1846	1.0941	3.0664	2.4388	3.0664	2.4388	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.370	S1	C2	H5	111.091
S1	C2	H6	114.011	S1	C3	C4	91.370
S1	C3	H7	111.091	S1	C3	H8	114.011
C2	S1	C3	76.539	C2	C4	C3	96.591
C2	C4	H9	115.235	C2	C4	H10	110.603
C3	C4	H9	115.235	C3	C4	H10	110.603
C4	C2	H5	113.692	C4	C2	H6	116.365
C4	C3	H7	113.692	C4	C3	H8	116.365
H5	C2	H6	109.350	H7	C3	H8	109.350
H9	C4	H10	108.212

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYPultrafine/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
1	S	0.060
2	C	-0.400
3	C	-0.400
4	C	-0.264
5	H	0.173
6	H	0.173
7	H	0.173
8	H	0.173
9	H	0.151
10	H	0.160

	x	y	z	Total
	-0.711	-1.945	0.000	2.071
CHELPG
AIM
ESP

	x	y	z
x	5.741	0.660	0.000
y	0.660	7.273	0.000
z	0.000	0.000	7.029

<r²>	94.162
(<r²>)^1/2	9.704

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)