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	hartrees
Energy at 0K	-192.909356
Energy at 298.15K	-192.916160
Nuclear repulsion energy	124.022940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3053	49.70
2	A	3055	3023	33.26
3	A	3035	3004	24.94
4	A	3015	2984	22.77
5	A	3000	2969	37.60
6	A	2969	2938	22.20
7	A	1495	1479	5.99
8	A	1466	1451	7.40
9	A	1451	1436	6.60
10	A	1404	1390	24.10
11	A	1367	1352	4.82
12	A	1265	1252	4.52
13	A	1151	1139	0.66
14	A	1128	1117	4.04
15	A	1105	1093	3.24
16	A	1093	1082	5.39
17	A	1010	999	10.98
18	A	954	944	14.53
19	A	881	871	3.16
20	A	832	823	37.30
21	A	758	750	8.59
22	A	399	395	4.20
23	A	355	351	3.50
24	A	208	206	0.51

Atom	x (Å)	y (Å)	z (Å)
O1	0.831	-0.793	-0.243
C2	-1.512	0.099	-0.148
H3	-1.417	0.330	-1.220
H4	-2.084	-0.838	-0.053
H5	-2.096	0.901	0.332
C6	-0.154	-0.036	0.490
H7	-0.153	-0.256	1.568
C8	1.044	0.619	-0.061
H9	0.952	1.226	-0.971
H10	1.878	0.887	0.600

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.5089	2.6969	2.9216	3.4303	1.4427	2.1300	1.4390	2.1495	2.1513
C2	2.5089		1.1003	1.1016	1.1023	1.5063	2.2172	2.6097	2.8312	3.5594
H3	2.6969	1.1003		1.7806	1.7872	2.1574	3.1165	2.7360	2.5450	3.8054
H4	2.9216	1.1016	1.7806		1.7811	2.1587	2.5866	3.4503	3.7836	4.3696
H5	3.4303	1.1023	1.7872	1.7811		2.1616	2.5764	3.1768	3.3300	3.9822
C6	1.4427	1.5063	2.1574	2.1587	2.1616		1.0998	1.4727	2.2251	2.2345
H7	2.1300	2.2172	3.1165	2.5866	2.5764	1.0998		2.2029	3.1405	2.5234
C8	1.4390	2.6097	2.7360	3.4503	3.1768	1.4727	2.2029		1.0978	1.0974
H9	2.1495	2.8312	2.5450	3.7836	3.3300	2.2251	3.1405	1.0978		1.8551
H10	2.1513	3.5594	3.8054	4.3696	3.9822	2.2345	2.5234	1.0974	1.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.577	O1	C6	H7	113.117
O1	C6	C8	59.142	O1	C8	C6	59.390
O1	C8	H9	115.184	O1	C8	H10	115.368
C2	C6	H7	115.712	C2	C6	C8	122.334
H3	C2	H4	107.923	H3	C2	H5	108.463
H3	C2	C6	110.757	H4	C2	H5	107.826
H4	C2	C6	110.785	H5	C2	C6	110.970
C6	O1	C8	61.468	C6	C8	H9	119.186
C6	C8	H10	120.075	H7	C6	C8	117.069
H9	C8	H10	115.354

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

using model chemistry: PBEPBE/6-311G*

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	-0.262
2	C	-0.645
3	H	0.221
4	H	0.227
5	H	0.217
6	C	-0.083
7	H	0.205
8	C	-0.293
9	H	0.206
10	H	0.208

	x	y	z	Total
	-0.793	1.556	0.638	1.860
CHELPG
AIM
ESP

	x	y	z
x	6.435	0.530	-0.111
y	0.530	4.884	-0.251
z	-0.111	-0.251	5.088

<r²>	75.583
(<r²>)^1/2	8.694

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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