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	hartrees
Energy at 0K	-516.040823
Energy at 298.15K	-516.047268
Nuclear repulsion energy	157.142994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3124	5.17
2	A	3067	3061	17.19
3	A	3040	3034	24.45
4	A	3039	3033	3.26
5	A	3012	3006	14.60
6	A	2943	2938	33.65
7	A	1437	1435	4.65
8	A	1430	1428	5.28
9	A	1414	1411	4.96
10	A	1353	1351	5.73
11	A	1329	1327	7.58
12	A	1153	1150	1.95
13	A	1146	1144	0.85
14	A	1039	1037	18.06
15	A	1015	1013	5.53
16	A	972	971	2.32
17	A	897	895	4.37
18	A	885	883	1.83
19	A	847	846	3.13
20	A	591	590	11.27
21	A	557	556	15.07
22	A	378	378	0.22
23	A	286	286	2.20
24	A	217	217	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.799	-0.323	-0.180
C2	-0.536	0.177	0.503
C3	0.356	1.175	-0.156
S4	1.118	-0.532	-0.052
H5	-1.656	-0.393	-1.273
H6	-2.086	-1.321	0.198
H7	-2.639	0.373	0.024
H8	-0.596	0.243	1.599
H9	0.106	1.498	-1.175
H10	0.854	1.933	0.462

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5205	2.6247	2.9281	1.1044	1.1049	1.1092	2.2204	2.8168	3.5414
C2	1.5205		1.4914	1.8837	2.1753	2.1768	2.1653	1.0995	2.2295	2.2399
C3	2.6247	1.4914		1.8715	2.7845	3.5092	3.1056	2.2030	1.0981	1.0974
S4	2.9281	1.8837	1.8715		3.0343	3.3094	3.8654	2.5033	2.5304	2.5314
H5	1.1044	2.1753	2.7845	3.0343		1.7913	1.7984	3.1260	2.5861	3.8364
H6	1.1049	2.1768	3.5092	3.3094	1.7913		1.7903	2.5739	3.8251	4.3931
H7	1.1092	2.1653	3.1056	3.8654	1.7984	1.7903		2.5820	3.1995	3.8504
H8	2.2204	1.0995	2.2030	2.5033	3.1260	2.5739	2.5820		3.1243	2.5008
H9	2.8168	2.2295	1.0981	2.5304	2.5861	3.8251	3.1995	3.1243		1.8514
H10	3.5414	2.2399	1.0974	2.5314	3.8364	4.3931	3.8504	2.5008	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.246	C1	C2	S4	118.273
C1	C2	H8	114.935	C2	C1	H5	110.940
C2	C1	H6	111.028	C2	C1	H7	109.863
C2	C3	S4	67.029	C2	C3	H9	118.049
C2	C3	H10	119.032	C2	S4	C3	46.800
C3	C2	S4	66.171	C3	C2	H8	115.659
S4	C2	H8	111.367	S4	C3	H9	114.342
S4	C3	H10	114.462	H5	C1	H6	108.349
H5	C1	H7	108.663	H6	C1	H7	107.909
H9	C3	H10	114.975

All results from a given calculation for C₃H₆S (Thiirane, methyl-)

using model chemistry: BLYP/aug-cc-pVDZ

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	C	0.809
2	C	0.824
3	C	1.168
4	S	-0.030
5	H	-0.341
6	H	-0.261
7	H	-0.253
8	H	-0.689
9	H	-0.618
10	H	-0.608

	x	y	z	Total
	-1.719	1.330	0.271	2.190
CHELPG
AIM
ESP

	x	y	z
x	10.525	-0.594	-0.104
y	-0.594	9.001	0.089
z	-0.104	0.089	7.800

<r²>	107.286
(<r²>)^1/2	10.358

All results from a given calculation for C3H6S (Thiirane, methyl-)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆S (Thiirane, methyl-)