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	hartrees
Energy at 0K	-514.657272
Energy at 298.15K	-514.664528
Nuclear repulsion energy	165.024667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	2977	47.13
2	A'	3230	2939	19.60
3	A'	3213	2924	20.74
4	A'	3187	2900	42.12
5	A'	1637	1490	0.93
6	A'	1603	1459	2.42
7	A'	1377	1253	2.03
8	A'	1309	1191	0.54
9	A'	1069	973	1.58
10	A'	1000	910	0.05
11	A'	917	834	5.11
12	A'	765	696	3.91
13	A'	585	532	3.53
14	A'	143	131	1.68
15	A"	3265	2971	9.75
16	A"	3211	2922	81.99
17	A"	1610	1465	0.01
18	A"	1427	1298	2.55
19	A"	1363	1240	8.73
20	A"	1307	1189	5.48
21	A"	1118	1017	0.04
22	A"	1041	948	0.44
23	A"	885	806	0.03
24	A"	747	680	3.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.316	1.038	0.000
C2	-0.192	-0.302	1.147
C3	-0.192	-0.302	-1.147
C4	-0.192	-1.328	0.000
H5	-1.168	-0.092	1.559
H6	0.513	-0.453	1.949
H7	-1.168	-0.092	-1.559
H8	0.513	-0.453	-1.949
H9	-1.025	-2.019	0.000
H10	0.726	-1.900	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8351	1.8351	2.4192	2.4308	2.4619	2.4308	2.4619	3.3377	2.9657
C2	1.8351		2.2936	1.5386	1.0798	1.0784	2.8839	3.1788	2.2264	2.1702
C3	1.8351	2.2936		1.5386	2.8839	3.1788	1.0798	1.0784	2.2264	2.1702
C4	2.4192	1.5386	1.5386		2.2155	2.2496	2.2155	2.2496	1.0825	1.0812
H5	2.4308	1.0798	2.8839	2.2155		1.7622	3.1178	3.9065	2.4823	3.0465
H6	2.4619	1.0784	3.1788	2.2496	1.7622		3.9065	3.8987	2.9351	2.4367
H7	2.4308	2.8839	1.0798	2.2155	3.1178	3.9065		1.7622	2.4823	3.0465
H8	2.4619	3.1788	1.0784	2.2496	3.9065	3.8987	1.7622		2.9351	2.4367
H9	3.3377	2.2264	2.2264	1.0825	2.4823	2.9351	2.4823	2.9351		1.7547
H10	2.9657	2.1702	2.1702	1.0812	3.0465	2.4367	3.0465	2.4367	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.194	S1	C2	H5	110.303
S1	C2	H6	112.748	S1	C3	C4	91.194
S1	C3	H7	110.303	S1	C3	H8	112.748
C2	S1	C3	77.354	C2	C4	C3	96.381
C2	C4	H9	115.193	C2	C4	H10	110.651
C3	C4	H9	115.193	C3	C4	H10	110.651
C4	C2	H5	114.447	C4	C2	H6	117.465
C4	C3	H7	114.447	C4	C3	H8	117.465
H5	C2	H6	109.474	H7	C3	H8	109.474
H9	C4	H10	108.380

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/cc-pVTZ

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	-0.186	-0.369	-0.090	-0.344
2	C	-0.152	0.324	0.036	0.243
3	C	-0.152	0.324	0.036	0.243
4	C	-0.195	-0.375	0.174	-0.472
5	H	0.115	-0.029	-0.023	0.008
6	H	0.118	-0.013	-0.018	0.022
7	H	0.115	-0.029	-0.023	0.008
8	H	0.118	-0.013	-0.018	0.022
9	H	0.110	0.093	-0.047	0.136
10	H	0.108	0.086	-0.037	0.134

	x	y	z	Total
	-0.714	-2.033	0.000	2.154
CHELPG
AIM	-0.240	-0.484	0.000	0.541
ESP	-0.722	-2.051	0.000	2.174

	x	y	z
x	6.087	0.704	0.000
y	0.704	7.985	0.000
z	0.000	0.000	7.739

<r²>	92.808
(<r²>)^1/2	9.634

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)