CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-274.876897
Energy at 298.15K	-274.893401
HF Energy	-274.876897
Nuclear repulsion energy	328.081009

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2988	2955	5.19
2	A	2978	2945	38.80
3	A	2973	2940	73.01
4	A	2950	2917	22.59
5	A	2941	2908	0.27
6	A	2940	2907	8.36
7	A	2928	2895	13.45
8	A	1452	1435	0.73
9	A	1436	1420	7.01
10	A	1431	1415	0.02
11	A	1427	1411	0.92
12	A	1346	1331	0.89
13	A	1340	1325	0.83
14	A	1324	1309	0.18
15	A	1273	1259	0.03
16	A	1264	1250	1.60
17	A	1190	1176	0.64
18	A	1174	1161	0.01
19	A	1096	1084	0.07
20	A	1016	1005	0.30
21	A	998	987	0.02
22	A	929	919	1.51
23	A	824	814	0.01
24	A	815	806	2.47
25	A	720	712	0.01
26	A	502	497	0.22
27	A	380	375	0.00
28	A	301	297	0.00
29	A	161	159	0.00
30	B	2994	2961	104.54
31	B	2984	2951	116.75
32	B	2978	2945	41.65
33	B	2969	2935	9.38
34	B	2944	2911	46.79
35	B	2935	2902	12.87
36	B	2931	2898	27.51
37	B	1447	1430	20.37
38	B	1429	1413	9.13
39	B	1425	1409	1.36
40	B	1345	1330	1.65
41	B	1330	1315	0.01
42	B	1325	1310	0.44
43	B	1309	1294	0.17
44	B	1266	1252	1.10
45	B	1183	1170	0.59
46	B	1166	1153	1.04
47	B	1111	1099	0.29
48	B	999	988	0.34
49	B	989	978	0.64
50	B	933	922	2.49
51	B	839	830	0.26
52	B	793	784	3.79
53	B	712	704	1.44
54	B	470	465	0.40
55	B	322	318	0.04
56	B	267	264	0.11
57	B	109	108	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42298.4 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 41824.7 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.10391	0.09474	0.05687

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.711	1.101	0.967
C3	-0.711	-1.101	0.967
C4	0.000	1.575	-0.312
C5	0.000	-1.575	-0.312
C6	0.302	0.705	-1.541
C7	-0.302	-0.705	-1.541
H8	-0.744	0.465	2.442
H9	0.744	-0.465	2.442
H10	1.719	0.755	0.682
H11	-1.719	-0.755	0.682
H12	0.875	1.960	1.637
H13	-0.875	-1.960	1.637
H14	0.328	2.602	-0.536
H15	-0.328	-2.602	-0.536
H16	-1.090	1.637	-0.146
H17	1.090	-1.637	-0.146
H18	1.399	0.626	-1.639
H19	-1.399	-0.626	-1.639
H20	-0.045	1.227	-2.448
H21	0.045	-1.227	-2.448

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		1.5400	1.5400	2.6146	2.6146	3.4040	3.4040	1.1022	1.1022	2.1725	2.1725	2.1505	2.1505	3.4957	3.4957	2.7493	2.7493	3.7427	3.7427	4.3981	4.3981
C2	1.5400		2.6212	1.5374	3.0497	2.5717	3.2520	2.1675	2.1522	1.1030	3.0710	1.1013	3.5116	2.1578	4.1293	2.1832	2.9798	2.7366	3.7715	3.4993	4.1862
C3	1.5400	2.6212		3.0497	1.5374	3.2520	2.5717	2.1522	2.1675	3.0710	1.1030	3.5116	1.1013	4.1293	2.1578	2.9798	2.1832	3.7715	2.7366	4.1862	3.4993
C4	2.6146	1.5374	3.0497		3.1498	1.5362	2.6076	3.0608	3.5071	2.1482	3.0616	2.1702	4.1297	1.1015	4.1959	1.1039	3.3959	2.1494	2.9263	2.1647	3.5239
C5	2.6146	3.0497	1.5374	3.1498		2.6076	1.5362	3.5071	3.0608	3.0616	2.1482	4.1297	2.1702	4.1959	1.1015	3.3959	1.1039	2.9263	2.1494	3.5239	2.1647
C6	3.4040	2.5717	3.2520	1.5362	2.6076		1.5332	4.1253	4.1751	2.6374	3.3406	3.4645	4.3107	2.1475	3.5133	2.1800	2.8377	1.1045	2.1617	1.1023	2.1496
C7	3.4040	3.2520	2.5717	2.6076	1.5362	1.5332		4.1751	4.1253	3.3406	2.6374	4.3107	3.4645	3.5133	2.1475	2.8377	2.1800	2.1617	1.1045	2.1496	1.1023
H8	1.1022	2.1675	2.1522	3.0608	3.5071	4.1253	4.1751		1.7554	3.0410	2.3530	2.3457	2.5585	3.8189	4.2953	2.8618	3.8054	4.6125	4.2750	4.9981	5.2344
H9	1.1022	2.1522	2.1675	3.5071	3.0608	4.1751	4.1253	1.7554		2.3530	3.0410	2.5585	2.3457	4.2953	3.8189	3.8054	2.8618	4.2750	4.6125	5.2344	4.9981
H10	2.1725	1.1030	3.0710	2.1482	3.0616	2.6374	3.3406	3.0410	2.3530		3.7552	1.7532	3.8741	2.6130	4.1169	3.0580	2.6089	2.3471	4.1255	3.6238	4.0661
H11	2.1725	3.0710	1.1030	3.0616	2.1482	3.3406	2.6374	2.3530	3.0410	3.7552		3.8741	1.7532	4.1169	2.6130	2.6089	3.0580	4.1255	2.3471	4.0661	3.6238
H12	2.1505	1.1013	3.5116	2.1702	4.1297	3.4645	4.3107	2.3457	2.5585	1.7532	3.8741		4.2920	2.3304	5.1939	2.6721	4.0201	3.5756	4.7525	4.2503	5.2469
H13	2.1505	3.5116	1.1013	4.1297	2.1702	4.3107	3.4645	2.5585	2.3457	3.8741	1.7532	4.2920		5.1939	2.3304	4.0201	2.6721	4.7525	3.5756	5.2469	4.2503
H14	3.4957	2.1578	4.1293	1.1015	4.1959	2.1475	3.5133	3.8189	4.2953	2.6130	4.1169	2.3304	5.1939		5.2455	1.7590	4.3247	2.5038	3.8239	2.3844	4.2897
H15	3.4957	4.1293	2.1578	4.1959	1.1015	3.5133	2.1475	4.2953	3.8189	4.1169	2.6130	5.1939	2.3304	5.2455		4.3247	1.7590	3.8239	2.5038	4.2897	2.3844
H16	2.7493	2.1832	2.9798	1.1039	3.3959	2.1800	2.8377	2.8618	3.8054	3.0580	2.6089	2.6721	4.0201	1.7590	4.3247		3.9332	3.0734	2.7290	2.5611	3.8459
H17	2.7493	2.9798	2.1832	3.3959	1.1039	2.8377	2.1800	3.8054	2.8618	2.6089	3.0580	4.0201	2.6721	4.3247	1.7590	3.9332		2.7290	3.0734	3.8459	2.5611
H18	3.7427	2.7366	3.7715	2.1494	2.9263	1.1045	2.1617	4.6125	4.2750	2.3471	4.1255	3.5756	4.7525	2.5038	3.8239	3.0734	2.7290		3.0654	1.7607	2.4338
H19	3.7427	3.7715	2.7366	2.9263	2.1494	2.1617	1.1045	4.2750	4.6125	4.1255	2.3471	4.7525	3.5756	3.8239	2.5038	2.7290	3.0734	3.0654		2.4338	1.7607
H20	4.3981	3.4993	4.1862	2.1647	3.5239	1.1023	2.1496	4.9981	5.2344	3.6238	4.0661	4.2503	5.2469	2.3844	4.2897	2.5611	3.8459	1.7607	2.4338		2.4563
H21	4.3981	4.1862	3.4993	3.5239	2.1647	2.1496	1.1023	5.2344	4.9981	4.0661	3.6238	5.2469	4.2503	4.2897	2.3844	3.8459	2.5611	2.4338	1.7607	2.4563

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.333	C1	C2	H10	109.450
C1	C2	H12	107.848	C1	C3	C5	116.333
C1	C3	H11	109.450	C1	C3	H13	107.848
C2	C1	C3	116.645	C2	C1	H8	109.112
C2	C1	H9	107.933	C2	C4	C6	113.583
C2	C4	H14	108.580	C2	C4	H16	110.414
C3	C1	H8	107.933	C3	C1	H9	109.112
C3	C5	C7	113.583	C3	C5	H15	108.580
C3	C5	H17	110.414	C4	C2	H10	107.757
C4	C2	H12	109.544	C4	C6	C7	116.322
C4	C6	H18	107.847	C4	C6	H20	109.147
C5	C3	H11	107.757	C5	C3	H13	109.544
C5	C7	C6	116.322	C5	C7	H19	107.847
C5	C7	H21	109.147	C6	C4	H14	107.871
C6	C4	H16	110.248	C6	C7	H19	108.993
C6	C7	H21	108.191	C7	C5	H15	107.871
C7	C5	H17	110.248	C7	C6	H18	108.993
C7	C6	H20	108.191	H8	C1	H9	105.556
H10	C2	H12	105.368	H11	C3	H13	105.368
H14	C4	H16	105.801	H15	C5	H17	105.801
H18	C6	H20	105.851	H19	C7	H21	105.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	C	-0.186
3	C	-0.186
4	C	-0.249
5	C	-0.249
6	C	-0.214
7	C	-0.214
8	H	0.110
9	H	0.110
10	H	0.130
11	H	0.130
12	H	0.113
13	H	0.113
14	H	-0.012
15	H	-0.012
16	H	0.179
17	H	0.179
18	H	0.128
19	H	0.128
20	H	0.125
21	H	0.125

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	-0.013	0.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.246	-0.162	0.000
y	-0.162	-47.262	0.000
z	0.000	0.000	-47.723

Traceless
	x	y	z
x	0.246	-0.162	0.000
y	-0.162	0.223	0.000
z	0.000	0.000	-0.469

Polar
3z²-r²	-0.938
x²-y²	0.016
xy	-0.162
xz	0.000
yz	0.000

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

	x	y	z
x	11.674	0.507	0.000
y	0.507	13.347	0.000
z	0.000	0.000	13.812

<r²> (average value of r²) Å²

<r²>	230.035
(<r²>)^1/2	15.167

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)