CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-275.988027
Energy at 298.15K	-276.005098
Nuclear repulsion energy	305.389013

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	3032	37.87
2	A₁	2964	2947	27.73
3	A₁	2953	2936	135.38
4	A₁	2942	2925	20.07
5	A₁	2935	2918	0.45
6	A₁	1438	1430	6.09
7	A₁	1427	1419	0.74
8	A₁	1413	1404	0.07
9	A₁	1409	1401	0.02
10	A₁	1349	1341	1.41
11	A₁	1341	1334	0.10
12	A₁	1258	1250	0.02
13	A₁	1124	1118	0.82
14	A₁	1063	1057	0.78
15	A₁	993	987	0.01
16	A₁	895	890	1.59
17	A₁	404	402	0.07
18	A₁	298	296	0.00
19	A₁	94	94	0.01
20	A₂	3041	3023	0.00
21	A₂	2993	2976	0.00
22	A₂	2968	2951	0.00
23	A₂	1420	1412	0.00
24	A₂	1279	1272	0.00
25	A₂	1272	1265	0.00
26	A₂	1188	1181	0.00
27	A₂	988	982	0.00
28	A₂	819	814	0.00
29	A₂	724	719	0.00
30	A₂	246	245	0.00
31	A₂	147	146	0.00
32	A₂	86	86	0.00
33	B₁	3041	3023	93.43
34	B₁	3002	2985	115.36
35	B₁	2981	2964	0.00
36	B₁	2961	2943	0.11
37	B₁	1420	1412	12.67
38	B₁	1286	1278	0.76
39	B₁	1240	1233	0.04
40	B₁	1153	1147	0.15
41	B₁	905	900	1.01
42	B₁	752	748	1.65
43	B₁	722	718	6.23
44	B₁	248	246	0.00
45	B₁	154	153	0.00
46	B₁	68	67	0.00
47	B₂	3050	3032	29.05
48	B₂	2964	2947	47.62
49	B₂	2951	2934	0.03
50	B₂	2936	2919	0.00
51	B₂	1434	1425	0.72
52	B₂	1418	1410	0.80
53	B₂	1408	1400	0.38
54	B₂	1353	1346	0.22
55	B₂	1347	1339	1.42
56	B₂	1309	1301	3.33
57	B₂	1201	1194	6.46
58	B₂	1068	1061	0.56
59	B₂	1049	1043	1.64
60	B₂	1038	1031	0.00
61	B₂	868	863	2.40
62	B₂	470	467	0.07
63	B₂	235	234	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46273.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 46005.0 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 PBEPBE/cc-pVDZ

A	B	C
0.39766	0.02394	0.02328

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.494
C2	0.000	1.285	-0.343
C3	0.000	-1.285	-0.343
C4	0.000	2.570	0.494
C5	0.000	-2.570	0.494
C6	0.000	3.846	-0.352
C7	0.000	-3.846	-0.352
H8	-0.887	0.000	1.167
H9	0.887	0.000	1.167
H10	-0.888	1.286	-1.017
H11	0.888	1.286	-1.017
H12	0.888	-1.286	-1.017
H13	-0.888	-1.286	-1.017
H14	0.887	2.567	1.167
H15	-0.887	2.567	1.167
H16	-0.887	-2.567	1.167
H17	0.887	-2.567	1.167
H18	0.000	4.757	0.278
H19	0.894	3.893	-1.010
H20	-0.894	3.893	-1.010
H21	0.000	-4.757	0.278
H22	-0.894	-3.893	-1.010
H23	0.894	-3.893	-1.010

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	H22	H23
C1		1.5330	1.5330	2.5699	2.5699	3.9376	3.9376	1.1142	1.1142	2.1729	2.1729	2.1729	2.1729	2.7982	2.7982	2.7982	2.7982	4.7623	4.2683	4.2683	4.7623	4.2683	4.2683
C2	1.5330		2.5693	1.5335	3.9443	2.5610	5.1303	2.1722	2.1722	1.1143	1.1143	2.8014	2.8014	2.1702	2.1702	4.2310	4.2310	3.5279	2.8372	2.8372	6.0739	5.2969	5.2969
C3	1.5330	2.5693		3.9443	1.5335	5.1303	2.5610	2.1722	2.1722	2.8014	2.8014	1.1143	1.1143	4.2310	4.2310	2.1702	2.1702	6.0739	5.2969	5.2969	3.5279	2.8372	2.8372
C4	2.5699	1.5335	3.9443		5.1397	1.5309	6.4710	2.8010	2.8010	2.1722	2.1722	4.2348	4.2348	1.1132	1.1132	5.2563	5.2563	2.1981	2.1934	2.1934	7.3305	6.6958	6.6958
C5	2.5699	3.9443	1.5335	5.1397		6.4710	1.5309	2.8010	2.8010	4.2348	4.2348	2.1722	2.1722	5.2563	5.2563	1.1132	1.1132	7.3305	6.6958	6.6958	2.1981	2.1934	2.1934
C6	3.9376	2.5610	5.1303	1.5309	6.4710		7.6912	4.2291	4.2291	2.7898	2.7898	5.2495	5.2495	2.1744	2.1744	6.6497	6.6497	1.1088	1.1104	1.1104	8.6261	7.8182	7.8182
C7	3.9376	5.1303	2.5610	6.4710	1.5309	7.6912		4.2291	4.2291	5.2495	5.2495	2.7898	2.7898	6.6497	6.6497	2.1744	2.1744	8.6261	7.8182	7.8182	1.1088	1.1104	1.1104
H8	1.1142	2.1722	2.1722	2.8010	2.8010	4.2291	4.2291		1.7750	2.5342	3.0940	3.0940	2.5342	3.1208	2.5672	2.5672	3.1208	4.9205	4.8032	4.4607	4.9205	4.4607	4.8032
H9	1.1142	2.1722	2.1722	2.8010	2.8010	4.2291	4.2291	1.7750		3.0940	2.5342	2.5342	3.0940	2.5672	3.1208	3.1208	2.5672	4.9205	4.4607	4.8032	4.9205	4.8032	4.4607
H10	2.1729	1.1143	2.8014	2.1722	4.2348	2.7898	5.2495	2.5342	3.0940		1.7750	3.1243	2.5711	3.0915	2.5315	4.4283	4.7706	3.8104	3.1583	2.6080	6.2436	5.1791	5.4768
H11	2.1729	1.1143	2.8014	2.1722	4.2348	2.7898	5.2495	3.0940	2.5342	1.7750		2.5711	3.1243	2.5315	3.0915	4.7706	4.4283	3.8104	2.6080	3.1583	6.2436	5.4768	5.1791
H12	2.1729	2.8014	1.1143	4.2348	2.1722	5.2495	2.7898	3.0940	2.5342	3.1243	2.5711		1.7750	4.4283	4.7706	3.0915	2.5315	6.2436	5.1791	5.4768	3.8104	3.1583	2.6080
H13	2.1729	2.8014	1.1143	4.2348	2.1722	5.2495	2.7898	2.5342	3.0940	2.5711	3.1243	1.7750		4.7706	4.4283	2.5315	3.0915	6.2436	5.4768	5.1791	3.8104	2.6080	3.1583
H14	2.7982	2.1702	4.2310	1.1132	5.2563	2.1744	6.6497	3.1208	2.5672	3.0915	2.5315	4.4283	4.7706		1.7740	5.4323	5.1345	2.5244	2.5484	3.1089	7.4314	7.0461	6.8173
H15	2.7982	2.1702	4.2310	1.1132	5.2563	2.1744	6.6497	2.5672	3.1208	2.5315	3.0915	4.7706	4.4283	1.7740		5.1345	5.4323	2.5244	3.1089	2.5484	7.4314	6.8173	7.0461
H16	2.7982	4.2310	2.1702	5.2563	1.1132	6.6497	2.1744	2.5672	3.1208	4.4283	4.7706	3.0915	2.5315	5.4323	5.1345		1.7740	7.4314	7.0461	6.8173	2.5244	2.5484	3.1089
H17	2.7982	4.2310	2.1702	5.2563	1.1132	6.6497	2.1744	3.1208	2.5672	4.7706	4.4283	2.5315	3.0915	5.1345	5.4323	1.7740		7.4314	6.8173	7.0461	2.5244	3.1089	2.5484
H18	4.7623	3.5279	6.0739	2.1981	7.3305	1.1088	8.6261	4.9205	4.9205	3.8104	3.8104	6.2436	6.2436	2.5244	2.5244	7.4314	7.4314		1.7901	1.7901	9.5149	8.7919	8.7919
H19	4.2683	2.8372	5.2969	2.1934	6.6958	1.1104	7.8182	4.8032	4.4607	3.1583	2.6080	5.1791	5.4768	2.5484	3.1089	7.0461	6.8173	1.7901		1.7876	8.7919	7.9896	7.7870
H20	4.2683	2.8372	5.2969	2.1934	6.6958	1.1104	7.8182	4.4607	4.8032	2.6080	3.1583	5.4768	5.1791	3.1089	2.5484	6.8173	7.0461	1.7901	1.7876		8.7919	7.7870	7.9896
H21	4.7623	6.0739	3.5279	7.3305	2.1981	8.6261	1.1088	4.9205	4.9205	6.2436	6.2436	3.8104	3.8104	7.4314	7.4314	2.5244	2.5244	9.5149	8.7919	8.7919		1.7901	1.7901
H22	4.2683	5.2969	2.8372	6.6958	2.1934	7.8182	1.1104	4.4607	4.8032	5.1791	5.4768	3.1583	2.6080	7.0461	6.8173	2.5484	3.1089	8.7919	7.9896	7.7870	1.7901		1.7876
H23	4.2683	5.2969	2.8372	6.6958	2.1934	7.8182	1.1104	4.8032	4.4607	5.4768	5.1791	2.6080	3.1583	6.8173	7.0461	3.1089	2.5484	8.7919	7.7870	7.9896	1.7901	1.7876

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.869	C1	C2	H10	109.307
C1	C2	H11	109.307	C1	C3	C5	113.869
C1	C3	H12	109.307	C1	C3	H13	109.307
C2	C1	C3	113.861	C2	C1	H8	109.262
C2	C1	H9	109.262	C2	C4	C6	113.383
C2	C4	H14	109.127	C2	C4	H15	109.127
C3	C1	H8	109.262	C3	C1	H9	109.262
C3	C5	C7	113.383	C3	C5	H16	109.127
C3	C5	H17	109.127	C4	C2	H10	109.220
C4	C2	H11	109.220	C4	C6	H18	111.768
C4	C6	H19	111.289	C4	C6	H20	111.289
C5	C3	H12	109.220	C5	C3	H13	109.220
C5	C7	H21	111.768	C5	C7	H22	111.289
C5	C7	H23	111.289	C6	C4	H14	109.632
C6	C4	H15	109.632	C7	C5	H16	109.632
C7	C5	H17	109.632	H8	C1	H9	105.603
H10	C2	H11	105.589	H12	C3	H13	105.589
H14	C4	H15	105.646	H16	C5	H17	105.646
H18	C6	H19	107.532	H18	C6	H20	107.532
H19	C6	H20	107.204	H21	C7	H22	107.532
H21	C7	H23	107.532	H22	C7	H23	107.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.035
2	C	-0.038
3	C	-0.038
4	C	-0.069
5	C	-0.069
6	C	-0.045
7	C	-0.045
8	H	0.015
9	H	0.015
10	H	0.015
11	H	0.015
12	H	0.015
13	H	0.015
14	H	0.019
15	H	0.019
16	H	0.019
17	H	0.019
18	H	0.025
19	H	0.030
20	H	0.030
21	H	0.025
22	H	0.030
23	H	0.030

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	0.064	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.853	0.000	0.000
y	0.000	-49.403	0.000
z	0.000	0.000	-48.999

Traceless
	x	y	z
x	1.348	0.000	0.000
y	0.000	-0.977	0.000
z	0.000	0.000	-0.371

Polar
3z²-r²	-0.742
x²-y²	1.550
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	10.800	0.000	0.000
y	0.000	15.628	0.000
z	0.000	0.000	11.391

<r²> (average value of r²) Å²

<r²>	480.736
(<r²>)^1/2	21.926

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)