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	hartrees
Energy at 0K	-193.029851
Energy at 298.15K	-193.036747
Nuclear repulsion energy	125.000332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3065	33.82
2	A	3158	3035	21.73
3	A	3140	3018	16.74
4	A	3115	2994	19.57
5	A	3092	2972	26.51
6	A	3057	2938	18.14
7	A	1530	1471	13.93
8	A	1465	1408	5.56
9	A	1450	1394	5.39
10	A	1431	1376	15.37
11	A	1376	1322	3.64
12	A	1293	1243	4.61
13	A	1173	1128	2.82
14	A	1158	1113	5.09
15	A	1141	1097	1.53
16	A	1115	1072	7.50
17	A	1033	992	14.58
18	A	997	959	10.09
19	A	899	865	6.47
20	A	877	843	29.72
21	A	803	772	5.57
22	A	401	386	5.12
23	A	361	347	2.71
24	A	212	204	0.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.819	-0.780	-0.250
C2	-1.501	0.103	-0.146
H3	-1.400	0.330	-1.216
H4	-2.081	-0.825	-0.047
H5	-2.071	0.911	0.334
C6	-0.151	-0.046	0.487
H7	-0.151	-0.272	1.561
C8	1.041	0.609	-0.056
H9	0.945	1.231	-0.953
H10	1.872	0.868	0.608

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10
O1		2.4846	2.6633	2.9081	3.3996	1.4227	2.1159	1.4201	2.1338	2.1354
C2	2.4846		1.0979	1.0993	1.0996	1.4982	2.2081	2.5933	2.8111	3.5399
H3	2.6633	1.0979		1.7788	1.7860	2.1452	3.1035	2.7173	2.5259	3.7849
H4	2.9081	1.0993	1.7788		1.7775	2.1489	2.5721	3.4361	3.7688	4.3505
H5	3.3996	1.0996	1.7860	1.7775		2.1509	2.5675	3.1513	3.2947	3.9535
C6	1.4227	1.4982	2.1452	2.1489	2.1509		1.0970	1.4650	2.2147	2.2238
H7	2.1159	2.2081	3.1035	2.5721	2.5675	1.0970		2.1937	3.1269	2.5106
C8	1.4201	2.5933	2.7173	3.4361	3.1513	1.4650	2.1937		1.0953	1.0948
H9	2.1338	2.8111	2.5259	3.7688	3.2947	2.2147	3.1269	1.0953		1.8512
H10	2.1354	3.5399	3.7849	4.3505	3.9535	2.2238	2.5106	1.0948	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C2	116.540	O1	C6	H7	113.600
O1	C6	C8	58.891	O1	C8	C6	59.068
O1	C8	H9	115.457	O1	C8	H10	115.624
C2	C6	H7	115.748	C2	C6	C8	122.123
H3	C2	H4	108.103	H3	C2	H5	108.726
H3	C2	C6	110.500	H4	C2	H5	107.867
H4	C2	C6	110.704	H5	C2	C6	110.846
C6	O1	C8	62.041	C6	C8	H9	119.067
C6	C8	H10	119.924	H7	C6	C8	117.069
H9	C8	H10	115.403

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

using model chemistry: B1B95/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	-0.280
2	C	0.014
3	H	0.032
4	H	0.045
5	H	0.038
6	C	-0.053
7	H	0.014
8	C	0.124
9	H	0.031
10	H	0.035

	x	y	z	Total
	-0.806	1.514	0.641	1.831
CHELPG
AIM
ESP

	x	y	z
x	6.093	0.540	-0.086
y	0.540	4.594	-0.288
z	-0.086	-0.288	4.854

<r²>	74.413
(<r²>)^1/2	8.626

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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