All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-192.889205
Energy at 298.15K
HF Energy	-192.698487
Nuclear repulsion energy	128.056802

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 B2PLYP=FULL/6-31G*

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	3128	2967	24.68
2	A1	3078	2919	2.19
3	A1	1598	1515	0.00
4	A1	1541	1462	1.67
5	A1	1413	1340	5.00
6	A1	1066	1011	5.06
7	A1	943	895	28.20
8	A1	818	776	4.12
9	A2	3117	2956	0.00
10	A2	1263	1198	0.00
11	A2	1183	1122	0.00
12	A2	859	815	0.00
13	B1	3184	3020	36.28
14	B1	3116	2955	86.96
15	B1	1222	1159	1.39
16	B1	1168	1107	1.68
17	B1	784	744	0.15
18	B1	15i	15i	2.91
19	B2	3068	2910	150.43
20	B2	1568	1487	5.75
21	B2	1337	1268	0.72
22	B2	1293	1227	7.93
23	B2	1057	1002	97.95
24	B2	968	918	6.63

Unscaled Zero Point Vibrational Energy (zpe) 19378.1 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 18378.2 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 B2PLYP=FULL/6-31G*

A	B	C
0.40363	0.39214	0.22430

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.073
C2	0.000	0.000	-1.075
C3	0.000	1.036	0.063
C4	0.000	-1.036	0.063
H5	0.889	0.000	-1.707
H6	-0.889	0.000	-1.707
H7	0.891	1.669	0.131
H8	-0.891	1.669	0.131
H9	-0.891	-1.669	0.131
H10	0.891	-1.669	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1484	1.4468	1.4468	2.9188	2.9188	2.1134	2.1134	2.1134	2.1134
C2	2.1484		1.5389	1.5389	1.0908	1.0908	2.2435	2.2435	2.2435	2.2435
C3	1.4468	1.5389		2.0714	2.2351	2.2351	1.0953	1.0953	2.8482	2.8482
C4	1.4468	1.5389	2.0714		2.2351	2.2351	2.8482	2.8482	1.0953	1.0953
H5	2.9188	1.0908	2.2351	2.2351		1.7787	2.4822	3.0549	3.0549	2.4822
H6	2.9188	1.0908	2.2351	2.2351	1.7787		3.0549	2.4822	2.4822	3.0549
H7	2.1134	2.2435	1.0953	2.8482	2.4822	3.0549		1.7828	3.7835	3.3371
H8	2.1134	2.2435	1.0953	2.8482	3.0549	2.4822	1.7828		3.3371	3.7835
H9	2.1134	2.2435	2.8482	1.0953	3.0549	2.4822	3.7835	3.3371		1.7828
H10	2.1134	2.2435	2.8482	1.0953	2.4822	3.0549	3.3371	3.7835	1.7828

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.987		O1	C3	H7	111.736
O1	C3	H8	111.736		O1	C4	C2	91.987
O1	C4	H9	111.736		O1	C4	H10	111.736
C2	C3	H7	115.767		C2	C3	H8	115.767
C2	C4	H9	115.767		C2	C4	H10	115.767
C3	O1	C4	91.427		C3	C2	C4	84.599
C3	C2	H5	115.356		C3	C2	H6	115.356
C4	C2	H5	115.356		C4	C2	H6	115.356
H5	C2	H6	109.242		H7	C3	H8	108.942
H9	C4	H10	108.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-192.889205
Energy at 298.15K	-192.896362
HF Energy	-192.698480
Nuclear repulsion energy	128.063374

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 B2PLYP=FULL/6-31G*

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'	3184	3020	36.45
2	A'	3128	2967	25.13
3	A'	3116	2956	84.95
4	A'	3078	2919	3.82
5	A'	1598	1515	0.01
6	A'	1541	1462	1.66
7	A'	1413	1340	4.98
8	A'	1222	1159	1.38
9	A'	1168	1108	1.71
10	A'	1066	1011	5.10
11	A'	943	894	28.11
12	A'	822	780	4.06
13	A'	780	740	0.35
14	A'	19	18	2.93
15	A"	3117	2957	1.23
16	A"	3068	2910	148.91
17	A"	1568	1487	5.74
18	A"	1337	1268	0.71
19	A"	1294	1227	7.81
20	A"	1263	1197	0.13
21	A"	1183	1122	0.02
22	A"	1056	1002	97.75
23	A"	968	918	6.50
24	A"	859	815	0.07

Unscaled Zero Point Vibrational Energy (zpe) 19395.0 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 18394.2 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 B2PLYP=FULL/6-31G*

A	B	C
0.40359	0.39222	0.22437

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.039	-1.072	0.000
C2	-0.010	1.075	0.000
C3	-0.010	-0.063	1.036
C4	-0.010	-0.063	-1.036
H5	0.885	1.699	0.000
H6	-0.894	1.715	0.000
H7	0.863	-0.114	1.694
H8	-0.919	-0.148	1.642
H9	0.863	-0.114	-1.694
H10	-0.919	-0.148	-1.642

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1479	1.4468	1.4468	2.8972	2.9388	2.1137	2.1135	2.1137	2.1135
C2	2.1479		1.5388	1.5388	1.0908	1.0908	2.2467	2.2402	2.2467	2.2402
C3	1.4468	1.5388		2.0712	2.2310	2.2391	1.0950	1.0956	2.8666	2.8289
C4	1.4468	1.5388	2.0712		2.2310	2.2391	2.8666	2.8289	1.0950	1.0956
H5	2.8972	1.0908	2.2310	2.2310		1.7786	2.4815	3.0594	2.4815	3.0594
H6	2.9388	1.0908	2.2391	2.2391	1.7786		3.0499	2.4835	3.0499	2.4835
H7	2.1137	2.2467	1.0950	2.8666	2.4815	3.0499		1.7828	3.3886	3.7825
H8	2.1135	2.2402	1.0956	2.8289	3.0594	2.4835	1.7828		3.7825	3.2842
H9	2.1137	2.2467	2.8666	1.0950	2.4815	3.0499	3.3886	3.7825		1.7828
H10	2.1135	2.2402	2.8289	1.0956	3.0594	2.4835	3.7825	3.2842	1.7828

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.958		O1	C3	H7	111.776
O1	C3	H8	111.727		O1	C4	C2	91.958
O1	C4	H9	111.776		O1	C4	H10	111.727
C2	C3	H7	116.061		C2	C3	H8	115.469
C2	C4	H9	116.061		C2	C4	H10	115.469
C3	O1	C4	91.418		C3	C2	C4	84.596
C3	C2	H5	115.018		C3	C2	H6	115.702
C4	C2	H5	115.018		C4	C2	H6	115.702
H5	C2	H6	109.230		H7	C3	H8	108.944
H9	C4	H10	108.944

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability