CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-275.174053
Energy at 298.15K	-275.190812
HF Energy	-275.174053
Nuclear repulsion energy	329.700340

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	2946	5.69
2	A	3077	2936	39.86
3	A	3070	2930	89.41
4	A	3049	2910	23.91
5	A	3038	2900	1.90
6	A	3035	2897	10.64
7	A	3029	2890	16.57
8	A	1527	1458	0.56
9	A	1510	1441	8.58
10	A	1503	1435	0.09
11	A	1499	1431	0.30
12	A	1416	1351	0.30
13	A	1410	1346	0.52
14	A	1390	1327	0.37
15	A	1334	1273	0.01
16	A	1324	1263	1.54
17	A	1248	1191	0.44
18	A	1234	1178	0.04
19	A	1141	1089	0.05
20	A	1064	1016	0.66
21	A	1039	991	0.01
22	A	969	925	1.91
23	A	859	820	0.04
24	A	848	809	2.64
25	A	750	715	0.02
26	A	519	495	0.21
27	A	397	378	0.00
28	A	307	293	0.00
29	A	172	164	0.00
30	B	3094	2953	144.23
31	B	3083	2942	123.08
32	B	3077	2937	61.62
33	B	3066	2926	10.66
34	B	3041	2902	42.58
35	B	3034	2895	22.75
36	B	3029	2891	25.56
37	B	1522	1453	25.64
38	B	1503	1435	10.92
39	B	1498	1429	1.02
40	B	1411	1346	0.60
41	B	1401	1337	0.13
42	B	1395	1331	0.53
43	B	1366	1304	0.17
44	B	1327	1266	1.04
45	B	1245	1188	0.80
46	B	1218	1163	1.14
47	B	1158	1105	0.31
48	B	1044	996	0.52
49	B	1031	984	0.65
50	B	973	929	3.23
51	B	876	836	0.39
52	B	824	786	3.88
53	B	739	705	1.69
54	B	490	468	0.46
55	B	334	319	0.05
56	B	274	262	0.09
57	B	115	110	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44003.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 41997.0 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 mPW1PW91/6-311G*

A	B	C
0.10499	0.09558	0.05743

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.767
C2	0.709	1.094	0.962
C3	-0.709	-1.094	0.962
C4	0.000	1.567	-0.310
C5	0.000	-1.567	-0.310
C6	0.300	0.702	-1.535
C7	-0.300	-0.702	-1.535
H8	-0.738	0.463	2.431
H9	0.738	-0.463	2.431
H10	1.712	0.750	0.681
H11	-1.712	-0.750	0.681
H12	0.876	1.947	1.628
H13	-0.876	-1.947	1.628
H14	0.326	2.588	-0.532
H15	-0.326	-2.588	-0.532
H16	-1.083	1.632	-0.145
H17	1.083	-1.632	-0.145
H18	1.390	0.626	-1.639
H19	-1.390	-0.626	-1.639
H20	-0.048	1.221	-2.434
H21	0.048	-1.221	-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		1.5324	1.5324	2.6015	2.6015	3.3888	3.3888	1.0956	1.0956	2.1615	2.1615	2.1391	2.1391	3.4773	3.4773	2.7370	2.7370	3.7317	3.7317	4.3758	4.3758
C2	1.5324		2.6074	1.5310	3.0329	2.5602	3.2365	2.1568	2.1409	1.0962	3.0561	1.0947	3.4929	2.1476	4.1061	2.1738	2.9656	2.7288	3.7590	3.4821	4.1632
C3	1.5324	2.6074		3.0329	1.5310	3.2365	2.5602	2.1409	2.1568	3.0561	1.0962	3.4929	1.0947	4.1061	2.1476	2.9656	2.1738	3.7590	2.7288	4.1632	3.4821
C4	2.6015	1.5310	3.0329		3.1334	1.5293	2.5953	3.0455	3.4896	2.1396	3.0460	2.1598	4.1066	1.0949	4.1732	1.0970	3.3811	2.1408	2.9168	2.1532	3.5057
C5	2.6015	3.0329	1.5310	3.1334		2.5953	1.5293	3.4896	3.0455	3.0460	2.1396	4.1066	2.1598	4.1732	1.0949	3.3811	1.0970	2.9168	2.1408	3.5057	2.1532
C6	3.3888	2.5602	3.2365	1.5293	2.5953		1.5259	4.1063	4.1564	2.6276	3.3259	3.4471	4.2890	2.1360	3.4951	2.1700	2.8268	1.0976	2.1514	1.0957	2.1378
C7	3.3888	3.2365	2.5602	2.5953	1.5293	1.5259		4.1564	4.1063	3.3259	2.6276	4.2890	3.4471	3.4951	2.1360	2.8268	2.1700	2.1514	1.0976	2.1378	1.0957
H8	1.0956	2.1568	2.1409	3.0455	3.4896	4.1063	4.1564		1.7430	3.0245	2.3414	2.3348	2.5439	3.7988	4.2732	2.8496	3.7868	4.5958	4.2634	4.9724	5.2085
H9	1.0956	2.1409	2.1568	3.4896	3.0455	4.1564	4.1063	1.7430		2.3414	3.0245	2.5439	2.3348	4.2732	3.7988	3.7868	2.8496	4.2634	4.5958	5.2085	4.9724
H10	2.1615	1.0962	3.0561	2.1396	3.0460	2.6276	3.3259	3.0245	2.3414		3.7375	1.7400	3.8552	2.6017	4.0947	3.0443	2.5984	2.3454	4.1103	3.6087	4.0447
H11	2.1615	3.0561	1.0962	3.0460	2.1396	3.3259	2.6276	2.3414	3.0245	3.7375		3.8552	1.7400	4.0947	2.6017	2.5984	3.0443	4.1103	2.3454	4.0447	3.6087
H12	2.1391	1.0947	3.4929	2.1598	4.1066	3.4471	4.2890	2.3348	2.5439	1.7400	3.8552		4.2691	2.3194	5.1646	2.6600	3.9990	3.5608	4.7354	4.2285	5.2175
H13	2.1391	3.4929	1.0947	4.1066	2.1598	4.2890	3.4471	2.5439	2.3348	3.8552	1.7400	4.2691		5.1646	2.3194	3.9990	2.6600	4.7354	3.5608	5.2175	4.2285
H14	3.4773	2.1476	4.1061	1.0949	4.1732	2.1360	3.4951	3.7988	4.2732	2.6017	4.0947	2.3194	5.1646		5.2165	1.7461	4.3046	2.4905	3.8078	2.3716	4.2665
H15	3.4773	4.1061	2.1476	4.1732	1.0949	3.4951	2.1360	4.2732	3.7988	4.0947	2.6017	5.1646	2.3194	5.2165		4.3046	1.7461	3.8078	2.4905	4.2665	2.3716
H16	2.7370	2.1738	2.9656	1.0970	3.3811	2.1700	2.8268	2.8496	3.7868	3.0443	2.5984	2.6600	3.9990	1.7461	4.3046		3.9171	3.0590	2.7254	2.5461	3.8292
H17	2.7370	2.9656	2.1738	3.3811	1.0970	2.8268	2.1700	3.7868	2.8496	2.5984	3.0443	3.9990	2.6600	4.3046	1.7461	3.9171		2.7254	3.0590	3.8292	2.5461
H18	3.7317	2.7288	3.7590	2.1408	2.9168	1.0976	2.1514	4.5958	4.2634	2.3454	4.1103	3.5608	4.7354	2.4905	3.8078	3.0590	2.7254		3.0487	1.7474	2.4180
H19	3.7317	3.7590	2.7288	2.9168	2.1408	2.1514	1.0976	4.2634	4.5958	4.1103	2.3454	4.7354	3.5608	3.8078	2.4905	2.7254	3.0590	3.0487		2.4180	1.7474
H20	4.3758	3.4821	4.1632	2.1532	3.5057	1.0957	2.1378	4.9724	5.2085	3.6087	4.0447	4.2285	5.2175	2.3716	4.2665	2.5461	3.8292	1.7474	2.4180		2.4443
H21	4.3758	4.1632	3.4821	3.5057	2.1532	2.1378	1.0957	5.2085	4.9724	4.0447	3.6087	5.2175	4.2285	4.2665	2.3716	3.8292	2.5461	2.4180	1.7474	2.4443

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.261	C1	C2	H10	109.514
C1	C2	H12	107.869	C1	C3	C5	116.261
C1	C3	H11	109.514	C1	C3	H13	107.869
C2	C1	C3	116.595	C2	C1	H8	109.189
C2	C1	H9	107.953	C2	C4	C6	113.560
C2	C4	H14	108.603	C2	C4	H16	110.534
C3	C1	H8	107.953	C3	C1	H9	109.189
C3	C5	C7	113.560	C3	C5	H15	108.603
C3	C5	H17	110.534	C4	C2	H10	107.915
C4	C2	H12	109.569	C4	C6	C7	116.306
C4	C6	H18	108.040	C4	C6	H20	109.104
C5	C3	H11	107.915	C5	C3	H13	109.569
C5	C7	C6	116.306	C5	C7	H19	108.040
C5	C7	H21	109.104	C6	C4	H14	107.820
C6	C4	H16	110.343	C6	C7	H19	109.095
C6	C7	H21	108.149	C7	C5	H15	107.820
C7	C5	H17	110.343	C7	C6	H18	109.095
C7	C6	H20	108.149	H8	C1	H9	105.398
H10	C2	H12	105.153	H11	C3	H13	105.153
H14	C4	H16	105.619	H15	C5	H17	105.619
H18	C6	H20	105.634	H19	C7	H21	105.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.405
2	C	-0.457
3	C	-0.457
4	C	-0.436
5	C	-0.436
6	C	-0.431
7	C	-0.431
8	H	0.217
9	H	0.217
10	H	0.217
11	H	0.217
12	H	0.222
13	H	0.222
14	H	0.223
15	H	0.223
16	H	0.217
17	H	0.217
18	H	0.213
19	H	0.213
20	H	0.218
21	H	0.218

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	-0.006	0.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.552	-0.146	0.000
y	-0.146	-46.614	0.000
z	0.000	0.000	-47.070

Traceless
	x	y	z
x	0.290	-0.146	0.000
y	-0.146	0.197	0.000
z	0.000	0.000	-0.487

Polar
3z²-r²	-0.974
x²-y²	0.062
xy	-0.146
xz	0.000
yz	0.000

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

	x	y	z
x	10.231	0.393	0.000
y	0.393	11.540	0.000
z	0.000	0.000	11.949

<r²> (average value of r²) Å²

<r²>	227.696
(<r²>)^1/2	15.090

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)