All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at QCISD/aug-cc-pVTZ

	hartrees
Energy at 0K	-192.771514
Energy at 298.15K
HF Energy	-191.982388
Nuclear repulsion energy	128.250840

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 QCISD/aug-cc-pVTZ

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	3107	2990	23.69
2	A1	3063	2948	0.27
3	A1	1567	1508	0.01
4	A1	1515	1458	3.28
5	A1	1395	1342	2.20
6	A1	1063	1024	7.07
7	A1	948	912	32.72
8	A1	821	791	5.53
9	A2	3104	2988	0.00
10	A2	1249	1202	0.00
11	A2	1180	1136	0.00
12	A2	841	809	0.00
13	B1	3164	3045	31.53
14	B1	3102	2986	54.04
15	B1	1215	1169	0.03
16	B1	1164	1121	2.81
17	B1	768	739	0.11
18	B1	55i	53i	4.60
19	B2	3056	2941	133.24
20	B2	1539	1481	0.90
21	B2	1333	1282	0.19
22	B2	1276	1228	6.78
23	B2	1062	1022	92.65
24	B2	959	923	4.54

Unscaled Zero Point Vibrational Energy (zpe) 19216.6 cm^-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 18494.0 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 QCISD/aug-cc-pVTZ

A	B	C
0.40375	0.39401	0.22493

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

Geometric Data calculated at QCISD/aug-cc-pVTZ

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	-1.075
C3	0.000	1.037	0.063
C4	0.000	-1.037	0.063
H5	0.889	0.000	-1.701
H6	-0.889	0.000	-1.701
H7	0.891	1.663	0.135
H8	-0.891	1.663	0.135
H9	-0.891	-1.663	0.135
H10	0.891	-1.663	0.135

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1434	1.4443	1.4443	2.9085	2.9085	2.1052	2.1052	2.1052	2.1052
C2	2.1434		1.5398	1.5398	1.0871	1.0871	2.2408	2.2408	2.2408	2.2408
C3	1.4443	1.5398		2.0742	2.2311	2.2311	1.0913	1.0913	2.8440	2.8440
C4	1.4443	1.5398	2.0742		2.2311	2.2311	2.8440	2.8440	1.0913	1.0913
H5	2.9085	1.0871	2.2311	2.2311		1.7776	2.4764	3.0498	3.0498	2.4764
H6	2.9085	1.0871	2.2311	2.2311	1.7776		3.0498	2.4764	2.4764	3.0498
H7	2.1052	2.2408	1.0913	2.8440	2.4764	3.0498		1.7827	3.7730	3.3254
H8	2.1052	2.2408	1.0913	2.8440	3.0498	2.4764	1.7827		3.3254	3.7730
H9	2.1052	2.2408	2.8440	1.0913	3.0498	2.4764	3.7730	3.3254		1.7827
H10	2.1052	2.2408	2.8440	1.0913	2.4764	3.0498	3.3254	3.7730	1.7827

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.767		O1	C3	H7	111.487
O1	C3	H8	111.487		O1	C4	C2	91.767
O1	C4	H9	111.487		O1	C4	H10	111.487
C2	C3	H7	115.737		C2	C3	H8	115.737
C2	C4	H9	115.737		C2	C4	H10	115.737
C3	O1	C4	91.786		C3	C2	C4	84.680
C3	C2	H5	115.189		C3	C2	H6	115.189
C4	C2	H5	115.189		C4	C2	H6	115.189
H5	C2	H6	109.689		H7	C3	H8	109.528
H9	C4	H10	109.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/aug-cc-pVTZ

	hartrees
Energy at 0K	-192.771539
Energy at 298.15K	-192.778819
HF Energy	-191.982255
Nuclear repulsion energy	128.331586

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 QCISD/aug-cc-pVTZ

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'	3163	3044	32.09
2	A'	3110	2993	35.75
3	A'	3103	2986	31.03
4	A'	3059	2944	13.90
5	A'	1566	1507	0.05
6	A'	1514	1457	3.25
7	A'	1394	1341	2.14
8	A'	1218	1172	0.06
9	A'	1168	1124	3.27
10	A'	1065	1025	7.60
11	A'	946	910	31.16
12	A'	847	815	6.87
13	A'	742	714	0.62
14	A'	77	74	4.64
15	A"	3108	2991	10.88
16	A"	3052	2937	118.83
17	A"	1538	1480	0.86
18	A"	1332	1282	0.21
19	A"	1281	1233	5.37
20	A"	1242	1196	1.69
21	A"	1177	1133	0.30
22	A"	1057	1017	90.29
23	A"	959	923	3.48
24	A"	840	809	0.54

Unscaled Zero Point Vibrational Energy (zpe) 19278.1 cm^-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 18553.2 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 QCISD/aug-cc-pVTZ

A	B	C
0.40413	0.39401	0.22594

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

Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.140	-1.059	0.000
C2	-0.038	1.073	0.000
C3	-0.038	-0.066	1.034
C4	-0.038	-0.066	-1.034
H5	0.872	1.669	0.000
H6	-0.906	1.727	0.000
H7	0.783	-0.080	1.752
H8	-0.986	-0.206	1.559
H9	0.783	-0.080	-1.752
H10	-0.986	-0.206	-1.559

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1394	1.4445	1.4445	2.8241	2.9759	2.1072	2.1040	2.1072	2.1040
C2	2.1394		1.5391	1.5391	1.0874	1.0871	2.2523	2.2287	2.2523	2.2287
C3	1.4445	1.5391		2.0689	2.2157	2.2451	1.0903	1.0925	2.9049	2.7651
C4	1.4445	1.5391	2.0689		2.2157	2.2451	2.9049	2.7651	1.0903	1.0925
H5	2.8241	1.0874	2.2157	2.2157		1.7791	2.4771	3.0657	2.4771	3.0657
H6	2.9759	1.0871	2.2451	2.2451	1.7791		3.0311	2.4849	3.0311	2.4849
H7	2.1072	2.2523	1.0903	2.9049	2.4771	3.0311		1.7836	3.5040	3.7562
H8	2.1040	2.2287	1.0925	2.7651	3.0657	2.4849	1.7836		3.7562	3.1186
H9	2.1072	2.2523	2.9049	1.0903	2.4771	3.0311	3.5040	3.7562		1.7836
H10	2.1040	2.2287	2.7651	1.0925	3.0657	2.4849	3.7562	3.1186	1.7836

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.566		O1	C3	H7	111.709
O1	C3	H8	111.301		O1	C4	C2	91.566
O1	C4	H9	111.709		O1	C4	H10	111.301
C2	C3	H7	116.837		C2	C3	H8	114.688
C2	C4	H9	116.837		C2	C4	H10	114.688
C3	O1	C4	91.471		C3	C2	C4	84.461
C3	C2	H5	113.939		C3	C2	H6	116.441
C4	C2	H5	113.939		C4	C2	H6	116.441
H5	C2	H6	109.803		H7	C3	H8	109.596
H9	C4	H10	109.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability