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	hartrees
Energy at 0K	-192.037078
Energy at 298.15K	-192.043869
Nuclear repulsion energy	122.408094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3090	28.92
2	A	3152	3032	27.24
3	A	3127	3008	7.77
4	A	3120	3002	11.47
5	A	3112	2993	17.28
6	A	3054	2938	14.17
7	A	1564	1505	8.04
8	A	1561	1502	0.85
9	A	1549	1491	5.36
10	A	1466	1410	9.52
11	A	1428	1374	10.42
12	A	1249	1201	2.75
13	A	1201	1156	2.28
14	A	1155	1111	2.50
15	A	1130	1087	9.64
16	A	1111	1069	6.55
17	A	1019	980	3.57
18	A	968	931	8.24
19	A	905	871	0.65
20	A	803	772	21.01
21	A	735	707	4.46
22	A	405	389	1.21
23	A	345	332	8.01
24	A	194	186	0.53

Atom	x (Å)	y (Å)	z (Å)
O1	-0.857	0.835	-0.215
C2	1.509	-0.081	-0.161
H3	1.374	-0.223	-1.238
H4	2.080	0.841	-0.007
H5	2.089	-0.920	0.241
C6	0.163	0.008	0.514
H7	0.167	0.159	1.591
C8	-1.026	-0.653	-0.088
H9	-0.898	-1.214	-1.010
H10	-1.841	-0.973	0.553

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5379	2.6730	2.9446	3.4593	1.5024	2.1836	1.5031	2.1982	2.1979
C2	2.5379		1.0940	1.0955	1.0962	1.5087	2.2208	2.5999	2.7931	3.5406
H3	2.6730	1.0940		1.7740	1.7837	2.1422	3.0996	2.6956	2.4896	3.7565
H4	2.9446	1.0955	1.7740		1.7782	2.1542	2.5848	3.4477	3.7553	4.3574
H5	3.4593	1.0962	1.7837	1.7782		2.1549	2.5851	3.1435	3.2521	3.9433
C6	1.5024	1.5087	2.1422	2.1542	2.1549		1.0876	1.4878	2.2233	2.2324
H7	2.1836	2.2208	3.0996	2.5848	2.5851	1.0876		2.2139	3.1281	2.5282
C8	1.5031	2.5999	2.6956	3.4477	3.1435	1.4878	2.2139		1.0865	1.0860
H9	2.1982	2.7931	2.4896	3.7553	3.2521	2.2233	3.1281	1.0865		1.8414
H10	2.1979	3.5406	3.7565	4.3574	3.9433	2.2324	2.5282	1.0860	1.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	114.888	O1	C6	H7	113.979
O1	C6	C8	60.354	O1	C8	C6	60.304
O1	C8	H9	115.228	O1	C8	H10	115.236
C2	C6	H7	116.674	C2	C6	C8	120.373
H3	C2	H4	108.237	H3	C2	H5	109.057
H3	C2	C6	109.763	H4	C2	H5	108.460
H4	C2	C6	110.625	H5	C2	C6	110.641
C6	O1	C8	59.341	C6	C8	H9	118.630
C6	C8	H10	119.488	H7	C6	C8	117.713
H9	C8	H10	115.900

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

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
1	O	-0.427
2	C	-0.567
3	H	0.207
4	H	0.210
5	H	0.194
6	C	-0.036
7	H	0.202
8	C	-0.186
9	H	0.201
10	H	0.203

	x	y	z	Total
	0.993	-1.928	0.682	2.274
CHELPG
AIM
ESP

	x	y	z
x	5.481	0.552	0.224
y	0.552	4.205	0.249
z	0.224	0.249	4.306

<r²>	76.164
(<r²>)^1/2	8.727

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

using model chemistry: B3LYP/3-21G*

States and conformations

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