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	hartrees
Energy at 0K	-36.503016
Energy at 298.15K	-36.509843
Nuclear repulsion energy	69.412813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3062	48.34
2	A	3105	3010	57.85
3	A	3083	2989	16.64
4	A	3081	2987	32.17
5	A	3068	2974	37.22
6	A	3017	2924	25.85
7	A	1529	1483	4.88
8	A	1505	1459	5.87
9	A	1491	1446	4.31
10	A	1439	1395	20.79
11	A	1402	1360	6.92
12	A	1279	1240	4.40
13	A	1178	1142	0.83
14	A	1152	1117	5.47
15	A	1140	1105	0.66
16	A	1118	1084	6.66
17	A	1031	999	7.54
18	A	958	929	16.37
19	A	895	867	3.02
20	A	829	804	45.81
21	A	757	734	8.29
22	A	400	387	4.66
23	A	355	344	3.53
24	A	205	199	0.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.839	-0.791	-0.323
C2	-1.505	0.123	-0.124
H3	-1.415	0.452	-1.166
H4	-2.084	-0.810	-0.107
H5	-2.067	0.882	0.437
C6	-0.133	-0.089	0.493
H7	-0.128	-0.413	1.539
C8	1.076	0.605	-0.010
H9	0.988	1.288	-0.858
H10	1.919	0.793	0.659

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5242	2.7088	2.9314	3.4388	1.4507	2.1323	1.4496	2.1520	2.1537
C2	2.5242		1.0965	1.0979	1.0988	1.5191	2.2247	2.6280	2.8480	3.5757
H3	2.7088	1.0965		1.7777	1.7835	2.1654	3.1180	2.7505	2.5630	3.8162
H4	2.9314	1.0979	1.7777		1.7776	2.1644	2.5873	3.4633	3.7949	4.3793
H5	3.4388	1.0988	1.7835	1.7776		2.1649	2.5789	3.1867	3.3428	3.9930
C6	1.4507	1.5191	2.1654	2.1644	2.1649		1.0948	1.4821	2.2317	2.2399
H7	2.1323	2.2247	3.1180	2.5873	2.5789	1.0948		2.2098	3.1439	2.5332
C8	1.4496	2.6280	2.7505	3.4633	3.1867	1.4821	2.2098		1.0929	1.0925
H9	2.1520	2.8480	2.5630	3.7949	3.3428	2.2317	3.1439	1.0929		1.8476
H10	2.1537	3.5757	3.8162	4.3793	3.9930	2.2399	2.5332	1.0925	1.8476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.392	O1	C6	H7	113.051
O1	C6	C8	59.230	O1	C8	C6	59.303
O1	C8	H9	114.926	O1	C8	H10	115.100
C2	C6	H7	115.708	C2	C6	C8	122.234
H3	C2	H4	108.215	H3	C2	H5	108.671
H3	C2	C6	110.729	H4	C2	H5	108.035
H4	C2	C6	110.561	H5	C2	C6	110.544
C6	O1	C8	61.467	C6	C8	H9	119.375
C6	C8	H10	120.156	H7	C6	C8	117.293
H9	C8	H10	115.434

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	-0.320
2	C	-0.592
3	H	0.176
4	H	0.175
5	H	0.159
6	C	0.190
7	H	0.172
8	C	-0.269
9	H	0.156
10	H	0.153

	x	y	z	Total
	-0.847	1.680	0.887	2.080
CHELPG
AIM
ESP

	x	y	z
x	6.544	0.547	-0.146
y	0.547	5.136	-0.273
z	-0.146	-0.273	5.171

<r²>	65.076
(<r²>)^1/2	8.067

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)