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	hartrees
Energy at 0K	-515.747736
Energy at 298.15K	-515.754271
Nuclear repulsion energy	158.731570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3094	6.00
2	A	3086	3035	21.54
3	A	3070	3019	5.01
4	A	3061	3011	14.91
5	A	3052	3001	11.25
6	A	2978	2928	25.73
7	A	1478	1454	6.59
8	A	1469	1445	5.45
9	A	1458	1434	5.19
10	A	1391	1368	4.93
11	A	1353	1331	8.89
12	A	1180	1160	3.76
13	A	1161	1142	1.81
14	A	1068	1050	20.56
15	A	1038	1020	9.65
16	A	998	982	4.28
17	A	916	901	5.27
18	A	908	893	4.19
19	A	871	856	2.38
20	A	646	635	9.79
21	A	609	599	13.62
22	A	378	371	0.33
23	A	293	289	2.06
24	A	234	230	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.787	-0.304	-0.179
C2	-0.522	0.163	0.505
C3	0.374	1.156	-0.153
S4	1.098	-0.529	-0.055
H5	-1.642	-0.369	-1.270
H6	-2.095	-1.298	0.185
H7	-2.612	0.404	0.025
H8	-0.589	0.236	1.599
H9	0.109	1.491	-1.163
H10	0.865	1.917	0.465

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5127	2.6083	2.8963	1.1026	1.1027	1.1063	2.2117	2.7907	3.5191
C2	1.5127		1.4903	1.8486	2.1660	2.1711	2.1581	1.0984	2.2240	2.2364
C3	2.6083	1.4903		1.8367	2.7641	3.4976	3.0845	2.2005	1.0972	1.0964
S4	2.8963	1.8486	1.8367		3.0016	3.2927	3.8263	2.4834	2.5078	2.5120
H5	1.1026	2.1660	2.7641	3.0016		1.7851	1.7936	3.1163	2.5574	3.8112
H6	1.1027	2.1711	3.4976	3.2927	1.7851		1.7864	2.5736	3.8024	4.3795
H7	1.1063	2.1581	3.0845	3.8263	1.7936	1.7864		2.5691	3.1622	3.8177
H8	2.2117	1.0984	2.2005	2.4834	3.1163	2.5736	2.5691		3.1135	2.4953
H9	2.7907	2.2240	1.0972	2.5078	2.5574	3.8024	3.1622	3.1135		1.8448
H10	3.5191	2.2364	1.0964	2.5120	3.8112	4.3795	3.8177	2.4953	1.8448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.586	C1	C2	S4	118.673
C1	C2	H8	114.861	C2	C1	H5	110.862
C2	C1	H6	111.257	C2	C1	H7	110.015
C2	C3	S4	66.565	C2	C3	H9	117.720
C2	C3	H10	118.885	C2	S4	C3	47.705
C3	C2	S4	65.730	C3	C2	H8	115.606
S4	C2	H8	112.338	S4	C3	H9	115.130
S4	C3	H10	115.508	H5	C1	H6	108.093
H5	C1	H7	108.582	H6	C1	H7	107.934
H9	C3	H10	114.493

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

using model chemistry: PBEPBEultrafine/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	C	-0.478
2	C	-0.215
3	C	-0.409
4	S	-0.010
5	H	0.178
6	H	0.178
7	H	0.168
8	H	0.193
9	H	0.196
10	H	0.198

	x	y	z	Total
	-1.740	1.401	0.281	2.251
CHELPG
AIM
ESP

	x	y	z
x	8.109	-0.598	-0.270
y	-0.598	6.997	-0.041
z	-0.270	-0.041	5.626

<r²>	104.848
(<r²>)^1/2	10.240

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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