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	hartrees
Energy at 0K	-36.438856
Energy at 298.15K	-36.445652
Nuclear repulsion energy	68.401805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3110	40.43
2	A	3114	3034	49.26
3	A	3088	3009	19.65
4	A	3080	3002	18.03
5	A	3074	2995	36.01
6	A	2991	2915	27.17
7	A	1518	1479	2.86
8	A	1517	1478	8.38
9	A	1502	1463	7.03
10	A	1443	1407	16.56
11	A	1413	1377	8.29
12	A	1268	1235	2.45
13	A	1187	1157	1.47
14	A	1147	1117	5.02
15	A	1137	1108	3.09
16	A	1096	1068	7.15
17	A	1020	994	5.21
18	A	948	924	8.44
19	A	893	870	0.91
20	A	785	765	46.28
21	A	699	681	7.98
22	A	396	386	3.65
23	A	353	344	6.98
24	A	199	194	0.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.871	-0.839	-0.281
C2	-1.515	0.105	-0.136
H3	-1.417	0.336	-1.204
H4	-2.094	-0.822	-0.038
H5	-2.080	0.915	0.347
C6	-0.147	-0.046	0.508
H7	-0.140	-0.306	1.568
C8	1.070	0.636	-0.040
H9	0.974	1.252	-0.934
H10	1.902	0.878	0.619

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5707	2.7331	2.9757	3.4904	1.5130	2.1741	1.5081	2.1931	2.1959
C2	2.5707		1.0965	1.0975	1.0995	1.5199	2.2286	2.6407	2.8548	3.5838
H3	2.7331	1.0965		1.7774	1.7828	2.1657	3.1190	2.7618	2.5750	3.8249
H4	2.9757	1.0975	1.7774		1.7795	2.1662	2.5820	3.4839	3.8107	4.3922
H5	3.4904	1.0995	1.7828	1.7795		2.1649	2.5978	3.1856	3.3291	3.9911
C6	1.5130	1.5199	2.1657	2.1662	2.1649		1.0914	1.4990	2.2412	2.2505
H7	2.1741	2.2286	3.1190	2.5820	2.5978	1.0914		2.2222	3.1513	2.5441
C8	1.5081	2.6407	2.7618	3.4839	3.1856	1.4990	2.2222		1.0895	1.0888
H9	2.1931	2.8548	2.5750	3.8107	3.3291	2.2412	3.1513	1.0895		1.8469
H10	2.1959	3.5838	3.8249	4.3922	3.9911	2.2505	2.5441	1.0888	1.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	115.898	O1	C6	H7	112.173
O1	C6	C8	60.088	O1	C8	C6	60.416
O1	C8	H9	114.231	O1	C8	H10	114.510
C2	C6	H7	116.203	C2	C6	C8	122.017
H3	C2	H4	108.213	H3	C2	H5	108.551
H3	C2	C6	110.686	H4	C2	H5	108.189
H4	C2	C6	110.670	H5	C2	C6	110.448
C6	O1	C8	59.497	C6	C8	H9	119.108
C6	C8	H10	120.000	H7	C6	C8	117.285
H9	C8	H10	115.963

All results from a given calculation for C₃H₆O (Propylene oxide)

using model chemistry: B3LYP/CEP-121G

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	O	-0.313
2	C	-0.534
3	H	0.162
4	H	0.165
5	H	0.147
6	C	0.157
7	H	0.152
8	C	-0.222
9	H	0.144
10	H	0.141

	x	y	z	Total
	-1.135	2.179	0.971	2.642
CHELPG
AIM
ESP

	x	y	z
x	6.417	0.484	-0.287
y	0.484	5.167	-0.164
z	-0.287	-0.164	5.029

<r²>	66.320
(<r²>)^1/2	8.144

All results from a given calculation for C3H6O (Propylene oxide)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₆O (Propylene oxide)