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	hartrees
Energy at 0K	-510.147593
Energy at 298.15K	-510.153959
Nuclear repulsion energy	156.713345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3120	3.65
2	A	3368	3116	2.76
3	A	3351	3100	2.35
4	A	3273	3029	4.86
5	A	3231	2989	0.53
6	A	3198	2959	3.72
7	A	1640	1517	2.44
8	A	1632	1510	2.53
9	A	1588	1469	2.53
10	A	1520	1406	1.84
11	A	1436	1329	13.91
12	A	1227	1136	2.73
13	A	1210	1119	3.32
14	A	1159	1072	10.60
15	A	1124	1040	3.73
16	A	1067	988	2.99
17	A	987	914	2.26
18	A	960	888	1.88
19	A	911	843	0.59
20	A	755	698	3.73
21	A	724	669	0.58
22	A	378	350	0.34
23	A	296	274	0.38
24	A	188	173	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.838	-0.278	-0.187
C2	-0.511	0.136	0.518
C3	0.431	1.161	-0.150
S4	1.101	-0.543	-0.061
H5	-1.696	-0.357	-1.283
H6	-2.193	-1.259	0.193
H7	-2.630	0.475	0.013
H8	-0.622	0.235	1.619
H9	0.138	1.548	-1.147
H10	0.891	1.936	0.494

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5587	2.6870	2.9532	1.1086	1.1100	1.1111	2.2365	2.8566	3.5798
C2	1.5587		1.5440	1.8422	2.2121	2.2099	2.2045	1.1113	2.2770	2.2818
C3	2.6870	1.5440		1.8334	2.8482	3.5863	3.1408	2.2581	1.1081	1.1082
S4	2.9532	1.8422	1.8334		3.0582	3.3806	3.8677	2.5294	2.5454	2.5494
H5	1.1086	2.2121	2.8482	3.0582		1.7999	1.8013	3.1509	2.6479	3.8874
H6	1.1100	2.2099	3.5863	3.3806	1.7999		1.7971	2.5952	3.8869	4.4515
H7	1.1111	2.2045	3.1408	3.8677	1.8013	1.7971		2.5819	3.1868	3.8423
H8	2.2365	1.1113	2.2581	2.5294	3.1509	2.5952	2.5819		3.1547	2.5401
H9	2.8566	2.2770	1.1081	2.5454	2.6479	3.8869	3.1868	3.1547		1.8465
H10	3.5798	2.2818	1.1082	2.5494	3.8874	4.4515	3.8423	2.5401	1.8465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.002	C1	C2	S4	120.311
C1	C2	H8	112.712	C2	C1	H5	110.938
C2	C1	H6	110.683	C2	C1	H7	110.193
C2	C3	S4	65.459	C2	C3	H9	117.369
C2	C3	H10	117.772	C2	S4	C3	49.677
C3	C2	S4	64.863	C3	C2	H8	115.551
S4	C2	H8	115.598	S4	C3	H9	117.719
S4	C3	H10	118.042	H5	C1	H6	108.442
H5	C1	H7	108.483	H6	C1	H7	108.014
H9	C3	H10	112.846

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

using model chemistry: BLYP/STO-3G

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	-0.213
2	C	-0.132
3	C	-0.220
4	S	0.113
5	H	0.076
6	H	0.075
7	H	0.076
8	H	0.074
9	H	0.076
10	H	0.076

	x	y	z	Total
	-0.532	0.359	0.079	0.647
CHELPG
AIM
ESP

	x	y	z
x	4.122	-0.189	-0.379
y	-0.189	3.683	-0.132
z	-0.379	-0.132	2.623

<r²>	105.881
(<r²>)^1/2	10.290

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

using model chemistry: BLYP/STO-3G

States and conformations

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