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	hartrees
Energy at 0K	-193.087987
Energy at 298.15K	-193.094904
Nuclear repulsion energy	124.742928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3077	25.88
2	A	3160	3028	30.39
3	A	3139	3008	18.53
4	A	3133	3003	12.10
5	A	3114	2984	28.54
6	A	3059	2931	17.68
7	A	1535	1471	11.90
8	A	1478	1416	6.62
9	A	1460	1399	6.38
10	A	1441	1381	16.94
11	A	1384	1326	3.70
12	A	1300	1245	5.33
13	A	1184	1134	1.47
14	A	1163	1115	4.61
15	A	1152	1104	0.02
16	A	1121	1075	8.24
17	A	1038	995	13.76
18	A	991	950	12.23
19	A	903	865	2.81
20	A	868	832	41.64
21	A	794	761	6.69
22	A	411	394	4.55
23	A	368	353	3.64
24	A	209	201	0.35

Atom	x (Å)	y (Å)	z (Å)
O1	0.826	-0.785	-0.244
C2	-1.506	0.100	-0.148
H3	-1.412	0.329	-1.216
H4	-2.079	-0.830	-0.042
H5	-2.072	0.906	0.338
C6	-0.154	-0.039	0.485
H7	-0.152	-0.263	1.556
C8	1.041	0.614	-0.057
H9	0.953	1.219	-0.963
H10	1.871	0.871	0.604

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.4958	2.6819	2.9119	3.4053	1.4303	2.1137	1.4284	2.1330	2.1341
C2	2.4958		1.0960	1.0975	1.0982	1.4995	2.2063	2.5999	2.8222	3.5447
H3	2.6819	1.0960		1.7796	1.7839	2.1471	3.1015	2.7276	2.5398	3.7926
H4	2.9119	1.0975	1.7796		1.7767	2.1468	2.5661	3.4380	3.7739	4.3489
H5	3.4053	1.0982	1.7839	1.7767		2.1439	2.5568	3.1518	3.3086	3.9528
C6	1.4303	1.4995	2.1471	2.1468	2.1439		1.0945	1.4655	2.2146	2.2232
H7	2.1137	2.2063	3.1015	2.5661	2.5568	1.0945		2.1901	3.1250	2.5075
C8	1.4284	2.5999	2.7276	3.4380	3.1518	1.4655	2.1901		1.0925	1.0919
H9	2.1330	2.8222	2.5398	3.7739	3.3086	2.2146	3.1250	1.0925		1.8491
H10	2.1341	3.5447	3.7926	4.3489	3.9528	2.2232	2.5075	1.0919	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.807	O1	C6	H7	113.011
O1	C6	C8	59.094	O1	C8	C6	59.225
O1	C8	H9	114.940	O1	C8	H10	115.072
C2	C6	H7	115.660	C2	C6	C8	122.525
H3	C2	H4	108.444	H3	C2	H5	108.778
H3	C2	C6	110.674	H4	C2	H5	108.027
H4	C2	C6	110.560	H5	C2	C6	110.283
C6	O1	C8	61.681	C6	C8	H9	119.217
C6	C8	H10	120.044	H7	C6	C8	116.889
H9	C8	H10	115.663

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.643
2	C	0.164
3	H	-0.124
4	H	-0.023
5	H	-0.027
6	C	0.791
7	H	-0.437
8	C	1.019
9	H	-0.372
10	H	-0.349

	x	y	z	Total
	-0.865	1.640	0.671	1.971
CHELPG
AIM
ESP

	x	y	z
x	6.902	0.354	-0.107
y	0.354	5.639	-0.097
z	-0.107	-0.097	5.627

<r²>	74.905
(<r²>)^1/2	8.655

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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