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	hartrees
Energy at 0K	-514.603512
Energy at 298.15K	-514.610754
Nuclear repulsion energy	164.955606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2974	40.58
2	A'	3244	2938	14.35
3	A'	3223	2918	20.53
4	A'	3197	2895	38.11
5	A'	1637	1482	2.15
6	A'	1603	1452	1.78
7	A'	1383	1252	3.86
8	A'	1310	1186	0.58
9	A'	1065	965	1.88
10	A'	1002	907	0.10
11	A'	917	830	5.74
12	A'	769	696	3.93
13	A'	589	533	2.99
14	A'	139	126	1.73
15	A"	3278	2968	7.52
16	A"	3220	2916	79.43
17	A"	1610	1458	0.69
18	A"	1429	1294	1.76
19	A"	1364	1235	12.07
20	A"	1307	1183	8.00
21	A"	1118	1013	0.01
22	A"	1048	949	0.26
23	A"	885	801	0.01
24	A"	752	681	3.83

Atom	x (Å)	y (Å)	z (Å)
S1	0.310	1.040	0.000
C2	-0.187	-0.298	1.148
C3	-0.187	-0.298	-1.148
C4	-0.187	-1.326	0.000
H5	-1.168	-0.115	1.566
H6	0.515	-0.481	1.949
H7	-1.168	-0.115	-1.566
H8	0.515	-0.481	-1.949
H9	-1.021	-2.019	0.000
H10	0.733	-1.899	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8321	1.8321	2.4179	2.4435	2.4812	2.4435	2.4812	3.3358	2.9699
C2	1.8321		2.2966	1.5411	1.0820	1.0807	2.8922	3.1815	2.2304	2.1742
C3	1.8321	2.2966		1.5411	2.8922	3.1815	1.0820	1.0807	2.2304	2.1742
C4	2.4179	1.5411	1.5411		2.2096	2.2378	2.2096	2.2378	1.0845	1.0834
H5	2.4435	1.0820	2.8922	2.2096		1.7644	3.1325	3.9149	2.4694	3.0411
H6	2.4812	1.0807	3.1815	2.2378	1.7644		3.9149	3.8989	2.9200	2.4208
H7	2.4435	2.8922	1.0820	2.2096	3.1325	3.9149		1.7644	2.4694	3.0411
H8	2.4812	3.1815	1.0807	2.2378	3.9149	3.8989	1.7644		2.9200	2.4208
H9	3.3358	2.2304	2.2304	1.0845	2.4694	2.9200	2.4694	2.9200		1.7579
H10	2.9699	2.1742	2.1742	1.0834	3.0411	2.4208	3.0411	2.4208	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.161	S1	C2	H5	111.348
S1	C2	H6	114.337	S1	C3	C4	91.161
S1	C3	H7	111.348	S1	C3	H8	114.337
C2	S1	C3	77.625	C2	C4	C3	96.336
C2	C4	H9	115.205	C2	C4	H10	110.667
C3	C4	H9	115.205	C3	C4	H10	110.667
C4	C2	H5	113.620	C4	C2	H6	116.089
C4	C3	H7	113.620	C4	C3	H8	116.089
H5	C2	H6	109.340	H7	C3	H8	109.340
H9	C4	H10	108.368

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/6-31G(2df,p)

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	-0.111
2	C	-0.275
3	C	-0.275
4	C	-0.237
5	H	0.154
6	H	0.154
7	H	0.154
8	H	0.154
9	H	0.136
10	H	0.147

	x	y	z	Total
	-0.711	-2.059	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	5.937	0.536	0.000
y	0.536	7.403	0.000
z	0.000	0.000	7.194

<r²>	92.767
(<r²>)^1/2	9.632

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₆S (Thietane)