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	hartrees
Energy at 0K	-514.650770
Energy at 298.15K	-514.658029
Nuclear repulsion energy	165.288638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	2967	40.43
2	A'	3226	2931	18.82
3	A'	3208	2915	23.57
4	A'	3184	2893	38.47
5	A'	1637	1487	1.11
6	A'	1605	1458	3.18
7	A'	1382	1256	1.91
8	A'	1311	1191	0.44
9	A'	1067	970	1.78
10	A'	1001	910	0.11
11	A'	920	836	5.16
12	A'	768	698	3.45
13	A'	588	534	2.87
14	A'	144	131	1.67
15	A"	3259	2962	10.27
16	A"	3205	2913	78.54
17	A"	1610	1463	0.00
18	A"	1428	1298	2.75
19	A"	1364	1240	10.55
20	A"	1306	1187	5.45
21	A"	1119	1017	0.03
22	A"	1046	951	0.29
23	A"	885	804	0.02
24	A"	750	682	3.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.318	1.035	0.000
C2	-0.191	-0.295	1.146
C3	-0.191	-0.295	-1.146
C4	-0.191	-1.323	0.000
H5	-1.173	-0.106	1.556
H6	0.503	-0.480	1.950
H7	-1.173	-0.106	-1.556
H8	0.503	-0.480	-1.950
H9	-1.025	-2.014	0.000
H10	0.727	-1.894	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8281	1.8281	2.4121	2.4383	2.4765	2.4383	2.4765	3.3314	2.9575
C2	1.8281		2.2915	1.5389	1.0803	1.0788	2.8808	3.1781	2.2273	2.1707
C3	1.8281	2.2915		1.5389	2.8808	3.1781	1.0803	1.0788	2.2273	2.1707
C4	2.4121	1.5389	1.5389		2.2055	2.2349	2.2055	2.2349	1.0827	1.0814
H5	2.4383	1.0803	2.8808	2.2055		1.7620	3.1123	3.9041	2.4663	3.0374
H6	2.4765	1.0788	3.1781	2.2349	1.7620		3.9041	3.8998	2.9137	2.4188
H7	2.4383	2.8808	1.0803	2.2055	3.1123	3.9041		1.7620	2.4663	3.0374
H8	2.4765	3.1781	1.0788	2.2349	3.9041	3.8998	1.7620		2.9137	2.4188
H9	3.3314	2.2273	2.2273	1.0827	2.4663	2.9137	2.4663	2.9137		1.7556
H10	2.9575	2.1707	2.1707	1.0814	3.0374	2.4188	3.0374	2.4188	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.101	S1	C2	H5	111.324
S1	C2	H6	114.368	S1	C3	C4	91.101
S1	C3	H7	111.324	S1	C3	H8	114.368
C2	S1	C3	77.623	C2	C4	C3	96.235
C2	C4	H9	115.225	C2	C4	H10	110.655
C3	C4	H9	115.225	C3	C4	H10	110.655
C4	C2	H5	113.562	C4	C2	H6	116.134
C4	C3	H7	113.562	C4	C3	H8	116.134
H5	C2	H6	109.388	H7	C3	H8	109.388
H9	C4	H10	108.435

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.406
2	C	0.010
3	C	0.010
4	C	-0.397
5	H	0.137
6	H	0.118
7	H	0.137
8	H	0.118
9	H	0.127
10	H	0.148

	x	y	z	Total
	-0.731	-2.027	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	6.848	0.527	0.000
y	0.527	8.435	0.000
z	0.000	0.000	7.981

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₆S (Thietane)