All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-192.561342
Energy at 298.15K	-192.568570
HF Energy	-191.920842
Nuclear repulsion energy	127.722701

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3119	2984	21.99
2	A1	3068	2936	3.53
3	A1	1554	1487	0.00
4	A1	1492	1428	2.96
5	A1	1405	1344	5.94
6	A1	1080	1033	9.07
7	A1	968	927	24.97
8	A1	840	804	3.78
9	A2	3113	2978	0.00
10	A2	1238	1184	0.00
11	A2	1180	1129	0.00
12	A2	840	804	0.00
13	B1	3182	3044	32.64
14	B1	3112	2977	82.96
15	B1	1204	1152	0.19
16	B1	1162	1112	4.22
17	B1	765	732	0.05
18	B1	44	42	2.77
19	B2	3059	2927	142.49
20	B2	1524	1458	3.85
21	B2	1328	1271	0.05
22	B2	1275	1220	5.01
23	B2	1097	1049	95.04
24	B2	965	923	4.15

Unscaled Zero Point Vibrational Energy (zpe) 19307.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18471.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ

A	B	C
0.40120	0.39037	0.22354

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.069
C2	0.000	0.000	-1.081
C3	0.000	1.037	0.069
C4	0.000	-1.037	0.069
H5	0.899	0.000	-1.716
H6	-0.899	0.000	-1.716
H7	0.900	1.677	0.134
H8	-0.900	1.677	0.134
H9	-0.900	-1.677	0.134
H10	0.900	-1.677	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1501	1.4406	1.4406	2.9272	2.9272	2.1202	2.1202	2.1202	2.1202
C2	2.1501		1.5480	1.5480	1.1012	1.1012	2.2578	2.2578	2.2578	2.2578
C3	1.4406	1.5480		2.0732	2.2517	2.2517	1.1062	1.1062	2.8594	2.8594
C4	1.4406	1.5480	2.0732		2.2517	2.2517	2.8594	2.8594	1.1062	1.1062
H5	2.9272	1.1012	2.2517	2.2517		1.7987	2.4973	3.0779	3.0779	2.4973
H6	2.9272	1.1012	2.2517	2.2517	1.7987		3.0779	2.4973	2.4973	3.0779
H7	2.1202	2.2578	1.1062	2.8594	2.4973	3.0779		1.7995	3.8058	3.3535
H8	2.1202	2.2578	1.1062	2.8594	3.0779	2.4973	1.7995		3.3535	3.8058
H9	2.1202	2.2578	2.8594	1.1062	3.0779	2.4973	3.8058	3.3535		1.7995
H10	2.1202	2.2578	2.8594	1.1062	2.4973	3.0779	3.3535	3.8058	1.7995

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.943		O1	C3	H7	112.042
O1	C3	H8	112.042		O1	C4	C2	91.943
O1	C4	H9	112.042		O1	C4	H10	112.042
C2	C3	H7	115.562		C2	C3	H8	115.562
C2	C4	H9	115.562		C2	C4	H10	115.562
C3	O1	C4	92.035		C3	C2	C4	84.078
C3	C2	H5	115.378		C3	C2	H6	115.378
C4	C2	H5	115.378		C4	C2	H6	115.378
H5	C2	H6	109.511		H7	C3	H8	108.857
H9	C4	H10	108.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-192.561342
Energy at 298.15K	-192.568571
HF Energy	-191.920842
Nuclear repulsion energy	127.721611

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3182	3044	32.66
2	A'	3119	2984	22.00
3	A'	3112	2977	82.94
4	A'	3068	2936	3.53
5	A'	1554	1486	0.00
6	A'	1492	1428	2.96
7	A'	1405	1344	5.94
8	A'	1204	1152	0.19
9	A'	1162	1112	4.22
10	A'	1080	1033	9.07
11	A'	968	926	24.97
12	A'	840	804	3.78
13	A'	765	732	0.05
14	A'	45	43	2.77
15	A"	3113	2978	0.00
16	A"	3059	2927	142.47
17	A"	1524	1458	3.85
18	A"	1328	1271	0.05
19	A"	1275	1220	5.00
20	A"	1238	1184	0.00
21	A"	1180	1129	0.00
22	A"	1097	1049	95.04
23	A"	965	923	4.14
24	A"	840	804	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19307.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18471.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ

A	B	C
0.40118	0.39039	0.22353

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.069	0.000
C2	-0.000	1.081	0.000
C3	-0.000	-0.069	1.037
C4	-0.000	-0.069	-1.037
H5	0.899	1.716	0.000
H6	-0.899	1.716	0.000
H7	0.899	-0.134	1.677
H8	-0.900	-0.135	1.676
H9	0.899	-0.134	-1.677
H10	-0.900	-0.135	-1.676

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1501	1.4406	1.4406	2.9268	2.9275	2.1202	2.1202	2.1202	2.1202
C2	2.1501		1.5480	1.5480	1.1012	1.1012	2.2580	2.2578	2.2580	2.2578
C3	1.4406	1.5480		2.0733	2.2517	2.2518	1.1062	1.1062	2.8599	2.8591
C4	1.4406	1.5480	2.0733		2.2517	2.2518	2.8599	2.8591	1.1062	1.1062
H5	2.9268	1.1012	2.2517	2.2517		1.7987	2.4975	3.0780	2.4975	3.0780
H6	2.9275	1.1012	2.2518	2.2518	1.7987		3.0779	2.4973	3.0779	2.4973
H7	2.1202	2.2580	1.1062	2.8599	2.4975	3.0779		1.7995	3.3546	3.8059
H8	2.1202	2.2578	1.1062	2.8591	3.0780	2.4973	1.7995		3.8059	3.3525
H9	2.1202	2.2580	2.8599	1.1062	2.4975	3.0779	3.3546	3.8059		1.7995
H10	2.1202	2.2578	2.8591	1.1062	3.0780	2.4973	3.8059	3.3525	1.7995

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.939		O1	C3	H7	112.039
O1	C3	H8	112.043		O1	C4	C2	91.939
O1	C4	H9	112.039		O1	C4	H10	112.043
C2	C3	H7	115.572		C2	C3	H8	115.555
C2	C4	H9	115.572		C2	C4	H10	115.555
C3	O1	C4	92.040		C3	C2	C4	84.082
C3	C2	H5	115.376		C3	C2	H6	115.382
C4	C2	H5	115.376		C4	C2	H6	115.382
H5	C2	H6	109.505		H7	C3	H8	108.859
H9	C4	H10	108.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability