All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-192.566254
Energy at 298.15K	-192.573492
HF Energy	-191.921212
Nuclear repulsion energy	127.881961

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 MP3=FULL/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	3142	2955	21.26
2	A1	3091	2906	3.51
3	A1	1558	1465	0.00
4	A1	1496	1406	3.19
5	A1	1409	1325	5.90
6	A1	1084	1020	9.62
7	A1	973	915	24.80
8	A1	844	794	3.61
9	A2	3136	2949	0.00
10	A2	1241	1167	0.00
11	A2	1185	1114	0.00
12	A2	842	791	0.00
13	B1	3206	3015	31.58
14	B1	3135	2948	82.13
15	B1	1208	1136	0.10
16	B1	1166	1096	4.33
17	B1	766	720	0.07
18	B1	45	43	2.76
19	B2	3082	2898	140.19
20	B2	1528	1436	3.47
21	B2	1331	1252	0.02
22	B2	1275	1199	5.16
23	B2	1102	1037	95.31
24	B2	966	909	3.98

Unscaled Zero Point Vibrational Energy (zpe) 19405.5 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 18247.0 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 MP3=FULL/cc-pVDZ

A	B	C
0.40224	0.39117	0.22401

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.068
C2	0.000	0.000	-1.081
C3	0.000	1.036	0.069
C4	0.000	-1.036	0.069
H5	0.898	0.000	-1.714
H6	-0.898	0.000	-1.714
H7	0.898	1.674	0.134
H8	-0.898	1.674	0.134
H9	-0.898	-1.674	0.134
H10	0.898	-1.674	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1484	1.4385	1.4385	2.9232	2.9232	2.1168	2.1168	2.1168	2.1168
C2	2.1484		1.5475	1.5475	1.0988	1.0988	2.2548	2.2548	2.2548	2.2548
C3	1.4385	1.5475		2.0711	2.2493	2.2493	1.1038	1.1038	2.8553	2.8553
C4	1.4385	1.5475	2.0711		2.2493	2.2493	2.8553	2.8553	1.1038	1.1038
H5	2.9232	1.0988	2.2493	2.2493		1.7956	2.4936	3.0730	3.0730	2.4936
H6	2.9232	1.0988	2.2493	2.2493	1.7956		3.0730	2.4936	2.4936	3.0730
H7	2.1168	2.2548	1.1038	2.8553	2.4936	3.0730		1.7960	3.7994	3.3482
H8	2.1168	2.2548	1.1038	2.8553	3.0730	2.4936	1.7960		3.3482	3.7994
H9	2.1168	2.2548	2.8553	1.1038	3.0730	2.4936	3.7994	3.3482		1.7960
H10	2.1168	2.2548	2.8553	1.1038	2.4936	3.0730	3.3482	3.7994	1.7960

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.953		O1	C3	H7	112.075
O1	C3	H8	112.075		O1	C4	C2	91.953
O1	C4	H9	112.075		O1	C4	H10	112.075
C2	C3	H7	115.508		C2	C3	H8	115.508
C2	C4	H9	115.508		C2	C4	H10	115.508
C3	O1	C4	92.090		C3	C2	C4	84.003
C3	C2	H5	115.368		C3	C2	H6	115.368
C4	C2	H5	115.368		C4	C2	H6	115.368
H5	C2	H6	109.586		H7	C3	H8	108.890
H9	C4	H10	108.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-192.566254
Energy at 298.15K	-192.573492
HF Energy	-191.921212
Nuclear repulsion energy	127.881876

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 MP3=FULL/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'	3206	3015	31.60
2	A'	3142	2955	21.27
3	A'	3135	2948	82.12
4	A'	3091	2906	3.51
5	A'	1558	1465	0.00
6	A'	1496	1406	3.19
7	A'	1409	1325	5.90
8	A'	1208	1136	0.10
9	A'	1166	1096	4.33
10	A'	1084	1020	9.63
11	A'	973	915	24.80
12	A'	844	794	3.61
13	A'	766	720	0.07
14	A'	46	43	2.76
15	A"	3136	2949	0.00
16	A"	3082	2898	140.18
17	A"	1528	1436	3.48
18	A"	1331	1252	0.02
19	A"	1275	1199	5.15
20	A"	1241	1167	0.00
21	A"	1185	1114	0.00
22	A"	1102	1037	95.32
23	A"	966	909	3.98
24	A"	842	791	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19405.5 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 18247.0 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 MP3=FULL/cc-pVDZ

A	B	C
0.40222	0.39119	0.22401

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.068	0.000
C2	-0.000	1.081	0.000
C3	-0.000	-0.069	1.036
C4	-0.000	-0.069	-1.036
H5	0.898	1.714	0.000
H6	-0.898	1.714	0.000
H7	0.898	-0.134	1.674
H8	-0.898	-0.134	1.674
H9	0.898	-0.134	-1.674
H10	-0.898	-0.134	-1.674

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1484	1.4385	1.4385	2.9232	2.9232	2.1168	2.1168	2.1168	2.1168
C2	2.1484		1.5475	1.5475	1.0988	1.0988	2.2549	2.2548	2.2549	2.2548
C3	1.4385	1.5475		2.0711	2.2494	2.2493	1.1038	1.1038	2.8554	2.8553
C4	1.4385	1.5475	2.0711		2.2494	2.2493	2.8554	2.8553	1.1038	1.1038
H5	2.9232	1.0988	2.2494	2.2494		1.7955	2.4938	3.0730	2.4938	3.0730
H6	2.9232	1.0988	2.2493	2.2493	1.7955		3.0730	2.4936	3.0730	2.4936
H7	2.1168	2.2549	1.1038	2.8554	2.4938	3.0730		1.7960	3.3484	3.7995
H8	2.1168	2.2548	1.1038	2.8553	3.0730	2.4936	1.7960		3.7995	3.3480
H9	2.1168	2.2549	2.8554	1.1038	2.4938	3.0730	3.3484	3.7995		1.7960
H10	2.1168	2.2548	2.8553	1.1038	3.0730	2.4936	3.7995	3.3480	1.7960

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.949		O1	C3	H7	112.076
O1	C3	H8	112.078		O1	C4	C2	91.949
O1	C4	H9	112.076		O1	C4	H10	112.078
C2	C3	H7	115.510		C2	C3	H8	115.505
C2	C4	H9	115.510		C2	C4	H10	115.505
C3	O1	C4	92.095		C3	C2	C4	84.006
C3	C2	H5	115.373		C3	C2	H6	115.368
C4	C2	H5	115.373		C4	C2	H6	115.368
H5	C2	H6	109.578		H7	C3	H8	108.892
H9	C4	H10	108.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability