CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-271.722111
Energy at 298.15K	-271.739338
HF Energy	-271.722111
Nuclear repulsion energy	329.230423

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	2918	3.25
2	A	3231	2916	20.34
3	A	3215	2902	45.81
4	A	3209	2896	64.57
5	A	3194	2883	10.91
6	A	3187	2877	8.20
7	A	3183	2873	10.38
8	A	1678	1515	0.26
9	A	1662	1500	6.21
10	A	1659	1497	0.04
11	A	1654	1493	0.10
12	A	1539	1389	0.24
13	A	1528	1380	0.01
14	A	1505	1358	0.06
15	A	1452	1311	0.48
16	A	1444	1303	1.12
17	A	1360	1228	0.22
18	A	1352	1220	0.02
19	A	1185	1069	0.09
20	A	1158	1046	1.91
21	A	1064	961	0.29
22	A	1049	947	2.05
23	A	932	841	1.11
24	A	860	777	1.58
25	A	759	685	0.00
26	A	559	505	0.26
27	A	430	388	0.00
28	A	329	297	0.01
29	A	183	165	0.01
30	B	3250	2933	144.11
31	B	3233	2918	62.33
32	B	3223	2909	67.44
33	B	3211	2898	21.30
34	B	3196	2885	26.07
35	B	3193	2882	19.72
36	B	3179	2869	13.12
37	B	1680	1516	24.98
38	B	1655	1494	6.35
39	B	1654	1492	2.53
40	B	1546	1395	0.32
41	B	1528	1380	0.01
42	B	1509	1362	0.00
43	B	1505	1358	0.42
44	B	1447	1306	0.41
45	B	1359	1227	1.32
46	B	1331	1201	0.96
47	B	1198	1081	0.10
48	B	1142	1031	1.29
49	B	1062	959	0.88
50	B	1050	948	3.07
51	B	941	849	1.54
52	B	852	769	3.28
53	B	809	730	2.34
54	B	539	486	0.78
55	B	359	324	0.09
56	B	296	267	0.19
57	B	135	122	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46937.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 42365.5 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 HF/3-21G*

A	B	C
0.10521	0.09444	0.05744

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

Geometric Data calculated at HF/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.784
C2	0.745	1.074	0.960
C3	-0.745	-1.074	0.960
C4	0.000	1.563	-0.303
C5	0.000	-1.563	-0.303
C6	0.313	0.703	-1.547
C7	-0.313	-0.703	-1.547
H8	-0.721	0.490	2.432
H9	0.721	-0.490	2.432
H10	1.715	0.693	0.659
H11	-1.715	-0.693	0.659
H12	0.938	1.919	1.614
H13	-0.938	-1.919	1.614
H14	0.313	2.581	-0.516
H15	-0.313	-2.581	-0.516
H16	-1.071	1.593	-0.126
H17	1.071	-1.593	-0.126
H18	1.392	0.613	-1.635
H19	-1.392	-0.613	-1.635
H20	-0.032	1.227	-2.434
H21	0.032	-1.227	-2.434

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		1.5455	1.5455	2.6074	2.6074	3.4186	3.4186	1.0859	1.0859	2.1653	2.1653	2.1428	2.1428	3.4709	3.4709	2.7072	2.7072	3.7418	3.7418	4.3930	4.3930
C2	1.5455		2.6149	1.5457	3.0174	2.5706	3.2502	2.1582	2.1481	1.0850	3.0443	1.0856	3.4958	2.1526	4.0811	2.1779	2.8980	2.7136	3.7611	3.4853	4.1621
C3	1.5455	2.6149		3.0174	1.5457	3.2502	2.5706	2.1481	2.1582	3.0443	1.0850	3.4958	1.0856	4.0811	2.1526	2.8980	2.1779	3.7611	2.7136	4.1621	3.4853
C4	2.6074	1.5457	3.0174		3.1255	1.5437	2.6039	3.0254	3.4948	2.1503	2.9926	2.1637	4.0839	1.0858	4.1605	1.0856	3.3371	2.1480	2.9058	2.1575	3.5105
C5	2.6074	3.0174	1.5457	3.1255		2.6039	1.5437	3.4948	3.0254	2.9926	2.1503	4.0839	2.1637	4.1605	1.0858	3.3371	1.0856	2.9058	2.1480	3.5105	2.1575
C6	3.4186	2.5706	3.2502	1.5437	2.6039		1.5399	4.1166	4.1739	2.6136	3.3058	3.4436	4.2933	2.1416	3.4984	2.1740	2.8050	1.0866	2.1559	1.0865	2.1429
C7	3.4186	3.2502	2.5706	2.6039	1.5437	1.5399		4.1739	4.1166	3.3058	2.6136	4.2933	3.4436	3.4984	2.1416	2.8050	2.1740	2.1559	1.0866	2.1429	1.0865
H8	1.0859	2.1582	2.1481	3.0254	3.4948	4.1166	4.1739		1.7425	3.0200	2.3522	2.3374	2.5532	3.7592	4.2760	2.8072	3.7532	4.5846	4.2668	4.9697	5.2148
H9	1.0859	2.1481	2.1582	3.4948	3.0254	4.1739	4.1166	1.7425		2.3522	3.0200	2.5532	2.3374	4.2760	3.7592	3.7532	2.8072	4.2668	4.5846	5.2148	4.9697
H10	2.1653	1.0850	3.0443	2.1503	2.9926	2.6136	3.3058	3.0200	2.3522		3.6999	1.7379	3.8438	2.6287	4.0260	3.0307	2.5012	2.3175	4.0769	3.5923	4.0105
H11	2.1653	3.0443	1.0850	2.9926	2.1503	3.3058	2.6136	2.3522	3.0200	3.6999		3.8438	1.7379	4.0260	2.6287	2.5012	3.0307	4.0769	2.3175	4.0105	3.5923
H12	2.1428	1.0856	3.4958	2.1637	4.0839	3.4436	4.2933	2.3374	2.5532	1.7379	3.8438		4.2720	2.3162	5.1330	2.6767	3.9214	3.5309	4.7321	4.2198	5.2061
H13	2.1428	3.4958	1.0856	4.0839	2.1637	4.2933	3.4436	2.5532	2.3374	3.8438	1.7379	4.2720		5.1330	2.3162	3.9214	2.6767	4.7321	3.5309	5.2061	4.2198
H14	3.4709	2.1526	4.0811	1.0858	4.1605	2.1416	3.4984	3.7592	4.2760	2.6287	4.0260	2.3162	5.1330		5.1989	1.7439	4.2597	2.5079	3.7888	2.3730	4.2725
H15	3.4709	4.0811	2.1526	4.1605	1.0858	3.4984	2.1416	4.2760	3.7592	4.0260	2.6287	5.1330	2.3162	5.1989		4.2597	1.7439	3.7888	2.5079	4.2725	2.3730
H16	2.7072	2.1779	2.8980	1.0856	3.3371	2.1740	2.8050	2.8072	3.7532	3.0307	2.5012	2.6767	3.9214	1.7439	4.2597		3.8386	3.0503	2.6920	2.5579	3.8077
H17	2.7072	2.8980	2.1779	3.3371	1.0856	2.8050	2.1740	3.7532	2.8072	2.5012	3.0307	3.9214	2.6767	4.2597	1.7439	3.8386		2.6920	3.0503	3.8077	2.5579
H18	3.7418	2.7136	3.7611	2.1480	2.9058	1.0866	2.1559	4.5846	4.2668	2.3175	4.0769	3.5309	4.7321	2.5079	3.7888	3.0503	2.6920		3.0422	1.7451	2.4233
H19	3.7418	3.7611	2.7136	2.9058	2.1480	2.1559	1.0866	4.2668	4.5846	4.0769	2.3175	4.7321	3.5309	3.7888	2.5079	2.6920	3.0503	3.0422		2.4233	1.7451
H20	4.3930	3.4853	4.1621	2.1575	3.5105	1.0865	2.1429	4.9697	5.2148	3.5923	4.0105	4.2198	5.2061	2.3730	4.2725	2.5579	3.8077	1.7451	2.4233		2.4545
H21	4.3930	4.1621	3.4853	3.5105	2.1575	2.1429	1.0865	5.2148	4.9697	4.0105	3.5923	5.2061	4.2198	4.2725	2.3730	3.8077	2.5579	2.4233	1.7451	2.4545

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.022	C1	C2	H10	109.559
C1	C2	H12	107.775	C1	C3	C5	115.022
C1	C3	H11	109.559	C1	C3	H13	107.775
C2	C1	C3	115.552	C2	C1	H8	108.954
C2	C1	H9	108.165	C2	C4	C6	112.621
C2	C4	H14	108.511	C2	C4	H16	110.506
C3	C1	H8	108.165	C3	C1	H9	108.954
C3	C5	C7	112.621	C3	C5	H15	108.511
C3	C5	H17	110.506	C4	C2	H10	108.378
C4	C2	H12	109.388	C4	C6	C7	115.220
C4	C6	H18	108.246	C4	C6	H20	108.984
C5	C3	H11	108.378	C5	C3	H13	109.388
C5	C7	C6	115.220	C5	C7	H19	108.246
C5	C7	H21	108.984	C6	C4	H14	107.787
C6	C4	H16	110.334	C6	C7	H19	109.119
C6	C7	H21	108.113	C7	C5	H15	107.787
C7	C5	H17	110.334	C7	C6	H18	109.119
C7	C6	H20	108.113	H8	C1	H9	106.705
H10	C2	H12	106.380	H11	C3	H13	106.380
H14	C4	H16	106.860	H15	C5	H17	106.860
H18	C6	H20	106.847	H19	C7	H21	106.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.400
2	C	-0.411
3	C	-0.411
4	C	-0.419
5	C	-0.419
6	C	-0.397
7	C	-0.397
8	H	0.203
9	H	0.203
10	H	0.203
11	H	0.203
12	H	0.208
13	H	0.208
14	H	0.208
15	H	0.208
16	H	0.202
17	H	0.202
18	H	0.198
19	H	0.198
20	H	0.204
21	H	0.204

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.216	-0.125	0.000
y	-0.125	-47.382	0.000
z	0.000	0.000	-47.729

Traceless
	x	y	z
x	0.339	-0.125	0.000
y	-0.125	0.091	0.000
z	0.000	0.000	-0.430

Polar
3z²-r²	-0.860
x²-y²	0.166
xy	-0.125
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.871	0.330	0.000
y	0.330	10.069	0.000
z	0.000	0.000	10.313

<r²> (average value of r²) Å²

<r²>	228.207
(<r²>)^1/2	15.107

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HF/3-21G*

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 C7H14 (cycloheptane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)