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	hartrees
Energy at 0K	-513.497678
Energy at 298.15K	-513.504182
Nuclear repulsion energy	155.686284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3153	1.98
2	A	3200	3088	4.88
3	A	3169	3058	4.08
4	A	3137	3027	8.88
5	A	3109	3000	9.75
6	A	3041	2935	18.98
7	A	1561	1506	9.70
8	A	1547	1493	5.59
9	A	1516	1463	7.91
10	A	1468	1416	8.05
11	A	1399	1350	4.61
12	A	1223	1180	2.68
13	A	1180	1138	4.55
14	A	1109	1070	25.13
15	A	1071	1034	13.62
16	A	1020	984	1.43
17	A	963	930	9.13
18	A	880	849	5.26
19	A	865	835	2.43
20	A	557	538	11.79
21	A	539	520	14.29
22	A	396	382	0.36
23	A	287	276	3.09
24	A	229	221	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.771	-0.387	-0.184
C2	-0.567	0.193	0.519
C3	0.264	1.209	-0.169
S4	1.160	-0.513	-0.047
H5	-1.582	-0.478	-1.257
H6	-2.011	-1.380	0.209
H7	-2.643	0.263	-0.029
H8	-0.627	0.263	1.600
H9	-0.002	1.478	-1.185
H10	0.748	1.976	0.422

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5103	2.5861	2.9373	1.0936	1.0941	1.0988	2.2168	2.7593	3.5075
C2	1.5103		1.4816	1.9498	2.1529	2.1574	2.1486	1.0848	2.2080	2.2184
C3	2.5861	1.4816		1.9449	2.7265	3.4666	3.0600	2.1945	1.0839	1.0830
S4	2.9373	1.9498	1.9449		2.9972	3.2974	3.8818	2.5516	2.5706	2.5664
H5	1.0936	2.1529	2.7265	2.9972		1.7743	1.7843	3.1022	2.5155	3.7776
H6	1.0941	2.1574	3.4666	3.2974	1.7743		1.7764	2.5592	3.7615	4.3502
H7	1.0988	2.1486	3.0600	3.8818	1.7843	1.7764		2.5919	3.1291	3.8265
H8	2.2168	1.0848	2.1945	2.5516	3.1022	2.5592	2.5919		3.1019	2.4932
H9	2.7593	2.2080	1.0839	2.5706	2.5155	3.7615	3.1291	3.1019		1.8412
H10	3.5075	2.2184	1.0830	2.5664	3.7776	4.3502	3.8265	2.4932	1.8412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.613	C1	C2	S4	115.598
C1	C2	H8	116.391	C2	C1	H5	110.516
C2	C1	H6	110.850	C2	C1	H7	109.869
C2	C3	S4	67.816	C2	C3	H9	117.944
C2	C3	H10	118.944	C2	S4	C3	44.720
C3	C2	S4	67.464	C3	C2	H8	116.690
S4	C2	H8	111.237	S4	C3	H9	113.046
S4	C3	H10	112.774	H5	C1	H6	108.390
H5	C1	H7	108.951	H6	C1	H7	108.205
H9	C3	H10	116.357

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.540	-0.334
2	C	-0.404	0.058
3	C	-0.519	-0.350
4	S	0.102	-0.225
5	H	0.213	0.108
6	H	0.214	0.126
7	H	0.204	0.112
8	H	0.244	0.118
9	H	0.241	0.207
10	H	0.244	0.179

	x	y	z	Total
	-2.138	1.541	0.268	2.649
CHELPG
AIM
ESP	-2.187	1.580	0.317	2.717

	x	y	z
x	7.805	-0.918	-0.429
y	-0.918	6.658	-0.127
z	-0.429	-0.127	4.857

<r²>	107.862
(<r²>)^1/2	10.386

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

using model chemistry: B3LYP/3-21G

States and conformations

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