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	hartrees
Energy at 0K	-191.796213
Energy at 298.15K	-191.802922
Nuclear repulsion energy	121.721532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3096	34.57
2	A	3078	3050	25.07
3	A	3055	3027	7.06
4	A	3050	3022	14.90
5	A	3034	3007	18.15
6	A	2984	2957	14.41
7	A	1516	1502	9.22
8	A	1513	1499	0.41
9	A	1500	1486	5.86
10	A	1412	1399	12.28
11	A	1382	1369	11.04
12	A	1217	1206	2.63
13	A	1164	1153	2.79
14	A	1112	1102	1.56
15	A	1081	1072	12.44
16	A	1074	1064	5.63
17	A	981	973	4.74
18	A	940	932	10.37
19	A	878	870	0.61
20	A	794	787	19.21
21	A	716	709	6.78
22	A	394	391	1.24
23	A	333	330	7.33
24	A	190	188	0.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.864	-0.840	-0.217
C2	-1.513	0.080	-0.163
H3	-1.369	0.214	-1.248
H4	-2.095	-0.844	-0.002
H5	-2.093	0.933	0.233
C6	-0.166	-0.011	0.519
H7	-0.170	-0.159	1.606
C8	1.026	0.658	-0.089
H9	0.888	1.227	-1.016
H10	1.845	0.990	0.560

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5490	2.6764	2.9674	3.4769	1.5135	2.2040	1.5127	2.2166	2.2169
C2	2.5490		1.1028	1.1042	1.1052	1.5116	2.2336	2.6046	2.7943	3.5532
H3	2.6764	1.1028		1.7890	1.7986	2.1492	3.1185	2.6980	2.4851	3.7689
H4	2.9674	1.1042	1.7890		1.7924	2.1650	2.6003	3.4653	3.7711	4.3827
H5	3.4769	1.1052	1.7986	1.7924		2.1639	2.6024	3.1473	3.2457	3.9519
C6	1.5135	1.5116	2.1492	2.1650	2.1639		1.0978	1.4959	2.2361	2.2470
H7	2.2040	2.2336	3.1185	2.6003	2.6024	1.0978		2.2299	3.1497	2.5451
C8	1.5127	2.6046	2.6980	3.4653	3.1473	1.4959	2.2299		1.0968	1.0963
H9	2.2166	2.7943	2.4851	3.7711	3.2457	2.2361	3.1497	1.0968		1.8593
H10	2.2169	3.5532	3.7689	4.3827	3.9519	2.2470	2.5451	1.0963	1.8593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	114.835	O1	C6	H7	114.190
O1	C6	C8	60.347	O1	C8	C6	60.403
O1	C8	H9	115.371	O1	C8	H10	115.440
C2	C6	H7	116.845	C2	C6	C8	120.002
H3	C2	H4	108.305	H3	C2	H5	109.095
H3	C2	C6	109.590	H4	C2	H5	108.438
H4	C2	C6	110.752	H5	C2	C6	110.607
C6	O1	C8	59.250	C6	C8	H9	118.365
C6	C8	H10	119.387	H7	C6	C8	117.750
H9	C8	H10	115.950

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

using model chemistry: PBEPBE/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
1	O	-0.385
2	C	-0.608
3	H	0.220
4	H	0.223
5	H	0.208
6	C	-0.070
7	H	0.213
8	C	-0.224
9	H	0.210
10	H	0.213

	x	y	z	Total
	-0.966	1.791	0.625	2.128
CHELPG
AIM
ESP

	x	y	z
x	5.666	0.555	-0.195
y	0.555	4.312	-0.254
z	-0.195	-0.254	4.427

<r²>	76.698
(<r²>)^1/2	8.758

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

using model chemistry: PBEPBE/3-21G

States and conformations

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