CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2/cc-pVQZ

	hartrees
Energy at 0K	-310.527472
Energy at 298.15K
HF Energy	-309.172396
Nuclear repulsion energy	337.254337

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 MP2/cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at MP2/cc-pVQZ

A	B	C
0.11305	0.10159	0.06167

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

Geometric Data calculated at MP2/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.792	-1.178	-0.502
C2	-1.693	-0.191	-0.037
C3	-1.035	1.106	0.423
C4	0.198	1.496	-0.390
C5	1.469	0.823	0.122
C6	1.535	-0.683	-0.097
C7	0.303	-1.442	0.359
H8	-2.341	0.007	-0.888
H9	-2.313	-0.597	0.769
H10	-1.794	1.887	0.365
H11	-0.752	1.037	1.474
H12	0.042	1.256	-1.443
H13	0.335	2.575	-0.327
H14	2.338	1.282	-0.350
H15	1.554	1.034	1.191
H16	1.662	-0.896	-1.159
H17	2.410	-1.086	0.417
H18	0.048	-1.207	1.397
H19	0.489	-2.514	0.302

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4144	2.4761	2.8540	3.0838	2.4138	1.4176	1.9880	2.0652	3.3392	2.9691	2.7405	3.9233	3.9849	3.6426	2.5563	3.3329	2.0769	2.0180
C2	1.4144		1.5253	2.5582	3.3243	3.2652	2.3878	1.0882	1.0953	2.1190	2.1629	2.6614	3.4423	4.3031	3.6813	3.6066	4.2233	2.4734	3.2045
C3	2.4761	1.5253		1.5271	2.5379	3.1737	2.8783	2.1526	2.1571	1.0908	1.0909	2.1600	2.1442	3.4650	2.7018	3.7126	4.0828	2.7333	3.9293
C4	2.8540	2.5582	1.5271		1.5273	2.5730	3.0340	2.9855	3.4680	2.1659	2.1417	1.0914	1.0899	2.1516	2.1343	2.9086	3.4944	3.2440	4.0796
C5	3.0838	3.3243	2.5379	1.5273		1.5227	2.5589	4.0260	4.0913	3.4412	2.6089	2.1622	2.1355	1.0906	1.0931	2.1530	2.1481	2.7869	3.4824
C6	2.4138	3.2652	3.1737	2.5730	1.5227		1.5179	4.0157	3.9449	4.2307	3.2642	2.7927	3.4796	2.1379	2.1463	1.0908	1.0920	2.1725	2.1463
C7	1.4176	2.3878	2.8783	3.0340	2.5589	1.5179		3.2625	2.7788	3.9342	2.9159	3.2554	4.0759	3.4743	2.8967	2.1095	2.1381	1.0945	1.0893
H8	1.9880	1.0882	2.1526	2.9855	4.0260	4.0157	3.2625		1.7642	2.3249	3.0280	2.7482	3.7518	4.8801	4.5338	4.1127	5.0468	3.5218	3.9724
H9	2.0652	1.0953	2.1571	3.4680	4.0913	3.9449	2.7788	1.7642		2.5693	2.3673	3.7253	4.2751	5.1397	4.2180	4.4278	4.7609	2.5175	3.4267
H10	3.3392	2.1190	1.0908	2.1659	3.4412	4.2307	3.9342	2.3249	2.5693		1.7429	2.6538	2.3424	4.2373	3.5528	4.6920	5.1491	3.7456	4.9581
H11	2.9691	2.1629	1.0909	2.1417	2.6089	3.2642	2.9159	3.0280	2.3673	1.7429		3.0315	2.6058	3.5967	2.3233	4.0619	3.9523	2.3838	3.9401
H12	2.7405	2.6614	2.1600	1.0914	2.1622	2.7927	3.2554	2.7482	3.7253	2.6538	3.0315		1.7529	2.5429	3.0459	2.7088	3.8145	3.7599	4.1785
H13	3.9233	3.4423	2.1442	1.0899	2.1355	3.4796	4.0759	3.7518	4.2751	2.3424	2.6058	1.7529		2.3845	2.4837	3.8090	4.2736	4.1668	5.1304
H14	3.9849	4.3031	3.4650	2.1516	1.0906	2.1379	3.4743	4.8801	5.1397	4.2373	3.5967	2.5429	2.3845		1.7473	2.4207	2.4903	3.8075	4.2728
H15	3.6426	3.6813	2.7018	2.1343	1.0931	2.1463	2.8967	4.5338	4.2180	3.5528	2.3233	3.0459	2.4837	1.7473		3.0436	2.4134	2.7081	3.8095
H16	2.5563	3.6066	3.7126	2.9086	2.1530	1.0908	2.1095	4.1127	4.4278	4.6920	4.0619	2.7088	3.8090	2.4207	3.0436		1.7549	3.0391	2.4750
H17	3.3329	4.2233	4.0828	3.4944	2.1481	1.0920	2.1381	5.0468	4.7609	5.1491	3.9523	3.8145	4.2736	2.4903	2.4134	1.7549		2.5604	2.3963
H18	2.0769	2.4734	2.7333	3.2440	2.7869	2.1725	1.0945	3.5218	2.5175	3.7456	2.3838	3.7599	4.1668	3.8075	2.7081	3.0391	2.5604		1.7612
H19	2.0180	3.2045	3.9293	4.0796	3.4824	2.1463	1.0893	3.9724	3.4267	4.9581	3.9401	4.1785	5.1304	4.2728	3.8095	2.4750	2.3963	1.7612

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.717	O1	C2	H8	104.438
O1	C2	H9	110.103	O1	C7	C6	110.580
O1	C7	H18	110.873	O1	C7	H19	106.476
C2	O1	C7	114.949	C2	C3	C4	113.883
C2	C3	H10	107.019	C2	C3	H11	110.427
C3	C2	H8	109.769	C3	C2	H9	109.708
C3	C4	C5	112.385	C3	C4	H12	110.045
C3	C4	H13	108.894	C4	C3	H10	110.551
C4	C3	H11	108.636	C4	C5	C6	115.042
C4	C5	H14	109.408	C4	C5	H15	107.922
C5	C4	H12	110.202	C5	C4	H13	108.193
C5	C6	C7	114.614	C5	C6	H16	109.830
C5	C6	H17	109.373	C6	C5	H14	108.653
C6	C5	H15	109.172	C6	C7	H18	111.499
C6	C7	H19	109.728	C7	C6	H16	106.785
C7	C6	H17	108.930	H8	C2	H9	107.794
H10	C3	H11	106.039	H12	C4	H13	106.946
H14	C5	H15	106.291	H16	C6	H17	107.020
H18	C7	H19	107.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/cc-pVQZ

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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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: MP2/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)