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	hartrees
Energy at 0K	-192.037078
Energy at 298.15K	-192.043879
Nuclear repulsion energy	122.408092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3099	29.09
2	A	3152	3041	27.26
3	A	3127	3017	6.76
4	A	3121	3011	12.24
5	A	3111	3002	17.57
6	A	3054	2947	14.40
7	A	1564	1509	8.02
8	A	1561	1506	0.81
9	A	1549	1495	5.35
10	A	1466	1415	9.51
11	A	1428	1378	10.38
12	A	1249	1205	2.72
13	A	1201	1159	2.29
14	A	1155	1115	2.47
15	A	1130	1090	9.61
16	A	1111	1072	6.47
17	A	1019	983	3.51
18	A	968	934	8.22
19	A	905	874	0.64
20	A	803	775	21.13
21	A	735	710	4.43
22	A	405	391	1.21
23	A	345	333	8.02
24	A	194	187	0.52

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	ESP
1	O	-0.427	-0.302
2	C	-0.567	-0.438
3	H	0.207	0.149
4	H	0.210	0.148
5	H	0.194	0.115
6	C	-0.036	0.135
7	H	0.202	0.101
8	C	-0.186	-0.192
9	H	0.201	0.153
10	H	0.203	0.131

	x	y	z	Total
	0.993	-1.928	0.682	2.274
CHELPG
AIM
ESP	1.008	-1.929	0.686	2.282

	x	y	z
x	5.484	0.555	0.225
y	0.555	4.206	0.249
z	0.225	0.249	4.305

<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)