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	hartrees
Energy at 0K	-516.021262
Energy at 298.15K	-516.027867
Nuclear repulsion energy	156.836409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3121	3.38
2	A	3224	3051	8.17
3	A	3195	3024	6.41
4	A	3178	3009	10.80
5	A	3151	2983	12.09
6	A	3066	2902	24.47
7	A	1546	1463	11.33
8	A	1535	1453	3.18
9	A	1523	1442	11.90
10	A	1469	1390	9.91
11	A	1428	1352	3.55
12	A	1235	1169	3.57
13	A	1230	1164	3.70
14	A	1133	1073	33.15
15	A	1105	1046	6.89
16	A	1041	985	3.42
17	A	968	917	8.25
18	A	923	873	2.66
19	A	914	865	5.21
20	A	613	580	9.88
21	A	575	544	16.96
22	A	399	378	0.36
23	A	295	280	2.80
24	A	227	215	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.781	-0.360	-0.180
C2	-0.557	0.178	0.505
C3	0.295	1.187	-0.158
S4	1.148	-0.514	-0.050
H5	-1.618	-0.452	-1.257
H6	-2.052	-1.344	0.208
H7	-2.629	0.316	-0.013
H8	-0.614	0.236	1.587
H9	0.043	1.483	-1.170
H10	0.770	1.954	0.442

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5018	2.5889	2.9355	1.0927	1.0924	1.0969	2.1999	2.7755	3.4995
C2	1.5018		1.4775	1.9215	2.1504	2.1540	2.1399	1.0856	2.2062	2.2179
C3	2.5889	1.4775		1.9053	2.7485	3.4712	3.0545	2.1852	1.0840	1.0831
S4	2.9355	1.9215	1.9053		3.0182	3.3158	3.8668	2.5189	2.5422	2.5442
H5	1.0927	2.1504	2.7485	3.0182		1.7687	1.7771	3.0933	2.5524	3.7917
H6	1.0924	2.1540	3.4712	3.3158	1.7687		1.7712	2.5431	3.7792	4.3469
H7	1.0969	2.1399	3.0545	3.8668	1.7771	1.7712		2.5743	3.1369	3.8003
H8	2.1999	1.0856	2.1852	2.5189	3.0933	2.5431	2.5743		3.0963	2.4856
H9	2.7755	2.2062	1.0840	2.5422	2.5524	3.7792	3.1369	3.0963		1.8291
H10	3.4995	2.2179	1.0831	2.5442	3.7917	4.3469	3.8003	2.4856	1.8291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.674	C1	C2	S4	117.553
C1	C2	H8	115.538	C2	C1	H5	110.981
C2	C1	H6	111.286	C2	C1	H7	109.882
C2	C3	S4	67.871	C2	C3	H9	118.109
C2	C3	H10	119.230	C2	S4	C3	45.420
C3	C2	S4	66.709	C3	C2	H8	116.151
S4	C2	H8	110.694	S4	C3	H9	113.655
S4	C3	H10	113.860	H5	C1	H6	108.086
H5	C1	H7	108.503	H6	C1	H7	108.003
H9	C3	H10	115.128

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

using model chemistry: mPW1PW91/6-31G

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	-0.467
2	C	-0.353
3	C	-0.480
4	S	0.092
5	H	0.186
6	H	0.189
7	H	0.178
8	H	0.221
9	H	0.217
10	H	0.219

	x	y	z	Total
	-2.189	1.622	0.304	2.741
CHELPG
AIM
ESP

	x	y	z
x	8.029	-0.861	-0.391
y	-0.861	6.860	-0.096
z	-0.391	-0.096	5.211

<r²>	106.869
(<r²>)^1/2	10.338

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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