CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-274.381740
Energy at 298.15K	-274.398536
HF Energy	-273.256462
Nuclear repulsion energy	327.269087

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	2971	6.18
2	A	3072	2963	29.53
3	A	3066	2957	75.38
4	A	3039	2931	22.08
5	A	3029	2921	5.36
6	A	3025	2918	12.35
7	A	3020	2913	18.28
8	A	1509	1456	0.30
9	A	1493	1440	4.53
10	A	1483	1430	0.19
11	A	1481	1428	0.12
12	A	1406	1356	0.25
13	A	1400	1350	0.91
14	A	1377	1328	1.46
15	A	1312	1265	0.06
16	A	1301	1255	1.80
17	A	1232	1188	0.75
18	A	1218	1175	0.11
19	A	1140	1099	0.07
20	A	1051	1014	0.11
21	A	1037	1000	0.01
22	A	966	932	1.12
23	A	855	825	0.15
24	A	845	815	1.04
25	A	747	720	0.01
26	A	512	494	0.08
27	A	396	382	0.00
28	A	305	295	0.00
29	A	170	164	0.00
30	B	3088	2978	117.73
31	B	3078	2968	108.28
32	B	3072	2963	48.23
33	B	3062	2954	10.39
34	B	3032	2924	47.58
35	B	3025	2918	27.61
36	B	3019	2912	21.32
37	B	1501	1447	14.25
38	B	1486	1433	6.42
39	B	1478	1426	0.72
40	B	1398	1348	1.16
41	B	1390	1341	0.08
42	B	1384	1335	1.19
43	B	1353	1305	0.11
44	B	1305	1259	1.04
45	B	1228	1185	0.46
46	B	1206	1163	1.08
47	B	1154	1114	0.32
48	B	1035	998	0.20
49	B	1025	988	0.45
50	B	968	934	1.95
51	B	871	840	0.19
52	B	820	791	1.88
53	B	736	710	0.82
54	B	490	472	0.16
55	B	332	320	0.01
56	B	272	262	0.03
57	B	136	131	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43754.7 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 42201.4 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/aug-cc-pVDZ

A	B	C
0.10397	0.09384	0.05685

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.785
C2	0.734	1.085	0.964
C3	-0.734	-1.085	0.964
C4	0.000	1.572	-0.306
C5	0.000	-1.572	-0.306
C6	0.302	0.709	-1.549
C7	-0.302	-0.709	-1.549
H8	-0.738	0.486	2.451
H9	0.738	-0.486	2.451
H10	1.730	0.710	0.662
H11	-1.730	-0.710	0.662
H12	0.927	1.943	1.633
H13	-0.927	-1.943	1.633
H14	0.323	2.605	-0.526
H15	-0.323	-2.605	-0.526
H16	-1.092	1.621	-0.127
H17	1.092	-1.621	-0.127
H18	1.402	0.633	-1.654
H19	-1.402	-0.633	-1.654
H20	-0.058	1.236	-2.452
H21	0.058	-1.236	-2.452

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.5460	1.5460	2.6159	2.6159	3.4226	3.4226	1.1058	1.1058	2.1815	2.1815	2.1587	2.1587	3.4977	3.4977	2.7346	2.7346	3.7675	3.7675	4.4144	4.4144
C2	1.5460		2.6201	1.5457	3.0348	2.5783	3.2573	2.1758	2.1627	1.1062	3.0636	1.1049	3.5183	2.1682	4.1178	2.1939	2.9400	2.7393	3.7910	3.5105	4.1852
C3	1.5460	2.6201		3.0348	1.5457	3.2573	2.5783	2.1627	2.1758	3.0636	1.1062	3.5183	1.1049	4.1178	2.1682	2.9400	2.1939	3.7910	2.7393	4.1852	3.5105
C4	2.6159	1.5457	3.0348		3.1434	1.5437	2.6150	3.0529	3.5180	2.1615	3.0224	2.1807	4.1198	1.1050	4.1951	1.1073	3.3794	2.1596	2.9403	2.1733	3.5346
C5	2.6159	3.0348	1.5457	3.1434		2.6150	1.5437	3.5180	3.0529	3.0224	2.1615	4.1198	2.1807	4.1951	1.1050	3.3794	1.1073	2.9403	2.1596	3.5346	2.1733
C6	3.4226	2.5783	3.2573	1.5437	2.6150		1.5406	4.1390	4.1974	2.6324	3.3214	3.4701	4.3209	2.1551	3.5241	2.1907	2.8419	1.1077	2.1718	1.1058	2.1577
C7	3.4226	3.2573	2.5783	2.6150	1.5437	1.5406		4.1974	4.1390	3.3214	2.6324	4.3209	3.4701	3.5241	2.1551	2.8419	2.1907	2.1718	1.1077	2.1577	1.1058
H8	1.1058	2.1758	2.1627	3.0529	3.5180	4.1390	4.1974		1.7666	3.0559	2.3696	2.3589	2.5705	3.8048	4.3114	2.8389	3.7990	4.6310	4.3058	5.0061	5.2570
H9	1.1058	2.1627	2.1758	3.5180	3.0529	4.1974	4.1390	1.7666		2.3696	3.0559	2.5705	2.3589	4.3114	3.8048	3.7990	2.8389	4.3058	4.6310	5.2570	5.0061
H10	2.1815	1.1062	3.0636	2.1615	3.0224	2.6324	3.3214	3.0559	2.3696		3.7400	1.7630	3.8786	2.6423	4.0764	3.0685	2.5427	2.3399	4.1204	3.6294	4.0346
H11	2.1815	3.0636	1.1062	3.0224	2.1615	3.3214	2.6324	2.3696	3.0559	3.7400		3.8786	1.7630	4.0764	2.6423	2.5427	3.0685	4.1204	2.3399	4.0346	3.6294
H12	2.1587	1.1049	3.5183	2.1807	4.1198	3.4701	4.3209	2.3589	2.5705	1.7630	3.8786		4.3066	2.3372	5.1878	2.6975	3.9789	3.5695	4.7819	4.2611	5.2486
H13	2.1587	3.5183	1.1049	4.1198	2.1807	4.3209	3.4701	2.5705	2.3589	3.8786	1.7630	4.3066		5.1878	2.3372	3.9789	2.6975	4.7819	3.5695	5.2486	4.2611
H14	3.4977	2.1682	4.1178	1.1050	4.1951	2.1551	3.5241	3.8048	4.3114	2.6423	4.0764	2.3372	5.1878		5.2502	1.7690	4.3144	2.5146	3.8389	2.3938	4.3051
H15	3.4977	4.1178	2.1682	4.1951	1.1050	3.5241	2.1551	4.3114	3.8048	4.0764	2.6423	5.1878	2.3372	5.2502		4.3144	1.7690	3.8389	2.5146	4.3051	2.3938
H16	2.7346	2.1939	2.9400	1.1073	3.3794	2.1907	2.8419	2.8389	3.7990	3.0685	2.5427	2.6975	3.9789	1.7690	4.3144		3.9095	3.0866	2.7406	2.5734	3.8592
H17	2.7346	2.9400	2.1939	3.3794	1.1073	2.8419	2.1907	3.7990	2.8389	2.5427	3.0685	3.9789	2.6975	4.3144	1.7690	3.9095		2.7406	3.0866	3.8592	2.5734
H18	3.7675	2.7393	3.7910	2.1596	2.9403	1.1077	2.1718	4.6310	4.3058	2.3399	4.1204	3.5695	4.7819	2.5146	3.8389	3.0866	2.7406		3.0774	1.7705	2.4368
H19	3.7675	3.7910	2.7393	2.9403	2.1596	2.1718	1.1077	4.3058	4.6310	4.1204	2.3399	4.7819	3.5695	3.8389	2.5146	2.7406	3.0866	3.0774		2.4368	1.7705
H20	4.4144	3.5105	4.1852	2.1733	3.5346	1.1058	2.1577	5.0061	5.2570	3.6294	4.0346	4.2611	5.2486	2.3938	4.3051	2.5734	3.8592	1.7705	2.4368		2.4747
H21	4.4144	4.1852	3.5105	3.5346	2.1733	2.1577	1.1058	5.2570	5.0061	4.0346	3.6294	5.2486	4.2611	4.3051	2.3938	3.8592	2.5734	2.4368	1.7705	2.4747

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.575	C1	C2	H10	109.561
C1	C2	H12	107.880	C1	C3	C5	115.575
C1	C3	H11	109.561	C1	C3	H13	107.880
C2	C1	C3	115.851	C2	C1	H8	109.134
C2	C1	H9	108.131	C2	C4	C6	113.139
C2	C4	H14	108.621	C2	C4	H16	110.482
C3	C1	H8	108.131	C3	C1	H9	109.134
C3	C5	C7	113.139	C3	C5	H15	108.621
C3	C5	H17	110.482	C4	C2	H10	108.044
C4	C2	H12	109.588	C4	C6	C7	115.949
C4	C6	H18	107.944	C4	C6	H20	109.101
C5	C3	H11	108.044	C5	C3	H13	109.588
C5	C7	C6	115.949	C5	C7	H19	107.944
C5	C7	H21	109.101	C6	C4	H14	107.756
C6	C4	H16	110.368	C6	C7	H19	109.087
C6	C7	H21	108.109	C7	C5	H15	107.756
C7	C5	H17	110.368	C7	C6	H18	109.087
C7	C6	H20	108.109	H8	C1	H9	106.024
H10	C2	H12	105.756	H11	C3	H13	105.756
H14	C4	H16	106.182	H15	C5	H17	106.182
H18	C6	H20	106.230	H19	C7	H21	106.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)