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	hartrees
Energy at 0K	-193.025078
Energy at 298.15K	-193.031995
HF Energy	-192.776376
Nuclear repulsion energy	124.810595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3078	22.60
2	A	3142	3020	35.16
3	A	3123	3001	7.60
4	A	3118	2997	16.56
5	A	3113	2991	24.54
6	A	3052	2933	16.61
7	A	1539	1479	5.38
8	A	1511	1452	6.25
9	A	1497	1439	5.13
10	A	1450	1394	19.76
11	A	1415	1360	3.11
12	A	1298	1248	5.20
13	A	1196	1149	0.66
14	A	1174	1128	3.74
15	A	1162	1117	1.37
16	A	1132	1088	6.09
17	A	1049	1008	7.83
18	A	974	936	13.33
19	A	912	877	2.49
20	A	847	814	45.78
21	A	769	739	7.39
22	A	410	394	4.30
23	A	369	354	3.98
24	A	214	206	0.41

Atom	x (Å)	y (Å)	z (Å)
O1	0.827	-0.790	-0.238
C2	-1.504	0.097	-0.150
H3	-1.406	0.324	-1.210
H4	-2.064	-0.832	-0.047
H5	-2.075	0.892	0.329
C6	-0.153	-0.032	0.488
H7	-0.154	-0.247	1.552
C8	1.036	0.618	-0.062
H9	0.945	1.210	-0.965
H10	1.863	0.880	0.586

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.4952	2.6781	2.8974	3.4021	1.4356	2.1123	1.4342	2.1316	2.1315
C2	2.4952		1.0885	1.0897	1.0903	1.4993	2.1991	2.5938	2.8110	3.5340
H3	2.6781	1.0885		1.7667	1.7717	2.1400	3.0856	2.7141	2.5247	3.7711
H4	2.8974	1.0897	1.7667		1.7650	2.1397	2.5592	3.4221	3.7508	4.3306
H5	3.4021	1.0903	1.7717	1.7650		2.1391	2.5463	3.1475	3.3015	3.9465
C6	1.4356	1.4993	2.1400	2.1397	2.1391		1.0854	1.4622	2.2047	2.2150
H7	2.1123	2.1991	3.0856	2.5592	2.5463	1.0854		2.1834	3.1088	2.5038
C8	1.4342	2.5938	2.7141	3.4221	3.1475	1.4622	2.1834		1.0837	1.0832
H9	2.1316	2.8110	2.5247	3.7508	3.3015	2.2047	3.1088	1.0837		1.8322
H10	2.1315	3.5340	3.7711	4.3306	3.9465	2.2150	2.5038	1.0832	1.8322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.445	O1	C6	H7	113.093
O1	C6	C8	59.322	O1	C8	C6	59.416
O1	C8	H9	114.969	O1	C8	H10	115.001
C2	C6	H7	115.667	C2	C6	C8	122.285
H3	C2	H4	108.401	H3	C2	H5	108.813
H3	C2	C6	110.572	H4	C2	H5	108.120
H4	C2	C6	110.473	H5	C2	C6	110.392
C6	O1	C8	61.262	C6	C8	H9	119.245
C6	C8	H10	120.225	H7	C6	C8	117.197
H9	C8	H10	115.466

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.624
2	C	-0.709
3	H	0.272
4	H	0.221
5	H	0.221
6	C	0.219
7	H	0.392
8	C	-0.628
9	H	0.305
10	H	0.330

	x	y	z	Total
	-0.876	1.702	0.678	2.031
CHELPG
AIM
ESP

	x	y	z
x	6.885	0.326	-0.112
y	0.326	5.691	-0.078
z	-0.112	-0.078	5.640

<r²>	74.906
(<r²>)^1/2	8.655

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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