CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-274.716247
Energy at 298.15K	-274.733537
Nuclear repulsion energy	307.124883

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3001	38.29
2	A₁	3064	2931	122.00
3	A₁	3060	2928	1.31
4	A₁	3053	2921	5.74
5	A₁	3043	2912	0.12
6	A₁	1566	1498	15.45
7	A₁	1556	1489	2.58
8	A₁	1542	1476	0.14
9	A₁	1536	1470	0.03
10	A₁	1454	1391	6.44
11	A₁	1402	1341	1.28
12	A₁	1349	1290	0.02
13	A₁	1172	1121	1.89
14	A₁	1070	1024	0.47
15	A₁	997	954	0.11
16	A₁	932	892	2.20
17	A₁	416	398	0.13
18	A₁	304	291	0.01
19	A₁	96	92	0.02
20	A₂	3137	3001	0.00
21	A₂	3105	2970	0.00
22	A₂	3078	2945	0.00
23	A₂	1560	1492	0.00
24	A₂	1367	1308	0.00
25	A₂	1359	1300	0.00
26	A₂	1273	1218	0.00
27	A₂	1069	1023	0.00
28	A₂	873	835	0.00
29	A₂	753	721	0.00
30	A₂	242	231	0.00
31	A₂	144	138	0.00
32	A₂	84	81	0.00
33	B₁	3138	3002	128.66
34	B₁	3117	2982	41.25
35	B₁	3092	2958	0.01
36	B₁	3070	2937	0.04
37	B₁	1560	1492	20.02
38	B₁	1373	1314	0.82
39	B₁	1328	1271	0.02
40	B₁	1228	1174	0.45
41	B₁	973	931	2.00
42	B₁	793	759	2.78
43	B₁	745	713	10.29
44	B₁	243	233	0.00
45	B₁	152	146	0.00
46	B₁	66	63	0.00
47	B₂	3137	3001	27.61
48	B₂	3061	2929	13.71
49	B₂	3060	2927	22.94
50	B₂	3046	2914	0.03
51	B₂	1564	1497	3.35
52	B₂	1548	1481	0.98
53	B₂	1536	1469	0.03
54	B₂	1454	1391	7.15
55	B₂	1395	1334	0.33
56	B₂	1388	1328	1.13
57	B₂	1294	1238	0.80
58	B₂	1111	1062	16.90
59	B₂	1072	1025	0.71
60	B₂	1039	994	0.02
61	B₂	890	852	3.47
62	B₂	484	463	0.07
63	B₂	241	231	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48493.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 46393.7 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 B1B95/3-21G

A	B	C
0.39545	0.02427	0.02357

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
C2	0.000	1.277	-0.346
C3	0.000	-1.277	-0.346
C4	0.000	2.555	0.505
C5	0.000	-2.555	0.505
C6	0.000	3.821	-0.364
C7	0.000	-3.821	-0.364
H8	-0.884	0.000	1.159
H9	0.884	0.000	1.159
H10	-0.883	1.277	-0.998
H11	0.883	1.277	-0.998
H12	0.883	-1.277	-0.998
H13	-0.883	-1.277	-0.998
H14	0.883	2.552	1.156
H15	-0.883	2.552	1.156
H16	-0.883	-2.552	1.156
H17	0.883	-2.552	1.156
H18	0.000	4.726	0.250
H19	0.886	3.842	-1.007
H20	-0.886	3.842	-1.007
H21	0.000	-4.726	0.250
H22	-0.886	-3.842	-1.007
H23	0.886	-3.842	-1.007

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		1.5357	1.5357	2.5551	2.5551	3.9190	3.9190	1.0979	1.0979	2.1628	2.1628	2.1628	2.1628	2.7772	2.7772	2.7772	2.7772	4.7333	4.2237	4.2237	4.7333	4.2237	4.2237
C2	1.5357		2.5532	1.5361	3.9252	2.5443	5.0975	2.1624	2.1624	1.0979	1.0979	2.7795	2.7795	2.1595	2.1595	4.2066	4.2066	3.5008	2.7933	2.7933	6.0324	5.2366	5.2366
C3	1.5357	2.5532		3.9252	1.5361	5.0975	2.5443	2.1624	2.1624	2.7795	2.7795	1.0979	1.0979	4.2066	4.2066	2.1595	2.1595	6.0324	5.2366	5.2366	3.5008	2.7933	2.7933
C4	2.5551	1.5361	3.9252		5.1103	1.5356	6.4350	2.7815	2.7815	2.1621	2.1621	4.2101	4.2101	1.0968	1.0968	5.2236	5.2236	2.1862	2.1744	2.1744	7.2859	6.6329	6.6329
C5	2.5551	3.9252	1.5361	5.1103		6.4350	1.5356	2.7815	2.7815	4.2101	4.2101	2.1621	2.1621	5.2236	5.2236	1.0968	1.0968	7.2859	6.6329	6.6329	2.1862	2.1744	2.1744
C6	3.9190	2.5443	5.0975	1.5356	6.4350		7.6416	4.2071	4.2071	2.7665	2.7665	5.2124	5.2124	2.1682	2.1682	6.6109	6.6109	1.0940	1.0949	1.0949	8.5691	7.7406	7.7406
C7	3.9190	5.0975	2.5443	6.4350	1.5356	7.6416		4.2071	4.2071	5.2124	5.2124	2.7665	2.7665	6.6109	6.6109	2.1682	2.1682	8.5691	7.7406	7.7406	1.0940	1.0949	1.0949
H8	1.0979	2.1624	2.1624	2.7815	2.7815	4.2071	4.2071		1.7673	2.5067	3.0669	3.0669	2.5067	3.1036	2.5520	2.5520	3.1036	4.8934	4.7523	4.4104	4.8934	4.4104	4.7523
H9	1.0979	2.1624	2.1624	2.7815	2.7815	4.2071	4.2071	1.7673		3.0669	2.5067	2.5067	3.0669	2.5520	3.1036	3.1036	2.5520	4.8934	4.4104	4.7523	4.8934	4.7523	4.4104
H10	2.1628	1.0979	2.7795	2.1621	4.2101	2.7665	5.2124	2.5067	3.0669		1.7668	3.1054	2.5538	3.0638	2.5035	4.3934	4.7351	3.7730	3.1162	2.5651	6.1948	5.1189	5.4161
H11	2.1628	1.0979	2.7795	2.1621	4.2101	2.7665	5.2124	3.0669	2.5067	1.7668		2.5538	3.1054	2.5035	3.0638	4.7351	4.3934	3.7730	2.5651	3.1162	6.1948	5.4161	5.1189
H12	2.1628	2.7795	1.0979	4.2101	2.1621	5.2124	2.7665	3.0669	2.5067	3.1054	2.5538		1.7668	4.3934	4.7351	3.0638	2.5035	6.1948	5.1189	5.4161	3.7730	3.1162	2.5651
H13	2.1628	2.7795	1.0979	4.2101	2.1621	5.2124	2.7665	2.5067	3.0669	2.5538	3.1054	1.7668		4.7351	4.3934	2.5035	3.0638	6.1948	5.4161	5.1189	3.7730	2.5651	3.1162
H14	2.7772	2.1595	4.2066	1.0968	5.2236	2.1682	6.6109	3.1036	2.5520	3.0638	2.5035	4.3934	4.7351		1.7653	5.4007	5.1040	2.5157	2.5188	3.0778	7.3875	6.9779	6.7500
H15	2.7772	2.1595	4.2066	1.0968	5.2236	2.1682	6.6109	2.5520	3.1036	2.5035	3.0638	4.7351	4.3934	1.7653		5.1040	5.4007	2.5157	3.0778	2.5188	7.3875	6.7500	6.9779
H16	2.7772	4.2066	2.1595	5.2236	1.0968	6.6109	2.1682	2.5520	3.1036	4.3934	4.7351	3.0638	2.5035	5.4007	5.1040		1.7653	7.3875	6.9779	6.7500	2.5157	2.5188	3.0778
H17	2.7772	4.2066	2.1595	5.2236	1.0968	6.6109	2.1682	3.1036	2.5520	4.7351	4.3934	2.5035	3.0638	5.1040	5.4007	1.7653		7.3875	6.7500	6.9779	2.5157	3.0778	2.5188
H18	4.7333	3.5008	6.0324	2.1862	7.2859	1.0940	8.5691	4.8934	4.8934	3.7730	3.7730	6.1948	6.1948	2.5157	2.5157	7.3875	7.3875		1.7739	1.7739	9.4526	8.7051	8.7051
H19	4.2237	2.7933	5.2366	2.1744	6.6329	1.0949	7.7406	4.7523	4.4104	3.1162	2.5651	5.1189	5.4161	2.5188	3.0778	6.9779	6.7500	1.7739		1.7722	8.7051	7.8856	7.6839
H20	4.2237	2.7933	5.2366	2.1744	6.6329	1.0949	7.7406	4.4104	4.7523	2.5651	3.1162	5.4161	5.1189	3.0778	2.5188	6.7500	6.9779	1.7739	1.7722		8.7051	7.6839	7.8856
H21	4.7333	6.0324	3.5008	7.2859	2.1862	8.5691	1.0940	4.8934	4.8934	6.1948	6.1948	3.7730	3.7730	7.3875	7.3875	2.5157	2.5157	9.4526	8.7051	8.7051		1.7739	1.7739
H22	4.2237	5.2366	2.7933	6.6329	2.1744	7.7406	1.0949	4.4104	4.7523	5.1189	5.4161	3.1162	2.5651	6.9779	6.7500	2.5188	3.0778	8.7051	7.8856	7.6839	1.7739		1.7722
H23	4.2237	5.2366	2.7933	6.6329	2.1744	7.7406	1.0949	4.7523	4.4104	5.4161	5.1189	2.5651	3.1162	6.7500	6.9779	3.0778	2.5188	8.7051	7.6839	7.8856	1.7739	1.7722

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.566	C1	C2	H10	109.284
C1	C2	H11	109.284	C1	C3	C5	112.566
C1	C3	H12	109.284	C1	C3	H13	109.284
C2	C1	C3	112.462	C2	C1	H8	109.261
C2	C1	H9	109.261	C2	C4	C6	111.845
C2	C4	H14	109.067	C2	C4	H15	109.067
C3	C1	H8	109.261	C3	C1	H9	109.261
C3	C5	C7	111.845	C3	C5	H16	109.067
C3	C5	H17	109.067	C4	C2	H10	109.204
C4	C2	H11	109.204	C4	C6	H18	111.373
C4	C6	H19	110.387	C4	C6	H20	110.387
C5	C3	H12	109.204	C5	C3	H13	109.204
C5	C7	H21	111.373	C5	C7	H22	110.387
C5	C7	H23	110.387	C6	C4	H14	109.785
C6	C4	H15	109.785	C7	C5	H16	109.785
C7	C5	H17	109.785	H8	C1	H9	107.195
H10	C2	H11	107.150	H12	C3	H13	107.150
H14	C4	H15	107.174	H16	C5	H17	107.174
H18	C6	H19	108.270	H18	C6	H20	108.270
H19	C6	H20	108.053	H21	C7	H22	108.270
H21	C7	H23	108.270	H22	C7	H23	108.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	C	-0.397
3	C	-0.397
4	C	-0.423
5	C	-0.423
6	C	-0.599
7	C	-0.599
8	H	0.202
9	H	0.202
10	H	0.201
11	H	0.201
12	H	0.201
13	H	0.201
14	H	0.205
15	H	0.205
16	H	0.205
17	H	0.205
18	H	0.203
19	H	0.202
20	H	0.202
21	H	0.203
22	H	0.202
23	H	0.202

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	0.025	0.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.232	0.000	0.000
y	0.000	-48.513	0.000
z	0.000	0.000	-48.224

Traceless
	x	y	z
x	1.136	0.000	0.000
y	0.000	-0.785	0.000
z	0.000	0.000	-0.351

Polar
3z²-r²	-0.702
x²-y²	1.281
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	9.496	0.000	0.000
y	0.000	13.097	0.000
z	0.000	0.000	9.693

<r²> (average value of r²) Å²

<r²>	474.131
(<r²>)^1/2	21.775

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B1B95/3-21G

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)