CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-309.178412
Energy at 298.15K	-309.191781
HF Energy	-309.178412
Nuclear repulsion energy	295.176874

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	2913	61.93
2	A'	3176	2878	37.42
3	A'	3154	2858	31.66
4	A'	3148	2853	52.46
5	A'	3143	2849	47.97
6	A'	3132	2838	8.62
7	A'	3070	2783	121.99
8	A'	1993	1806	226.31
9	A'	1631	1478	8.03
10	A'	1620	1468	1.29
11	A'	1609	1458	0.60
12	A'	1607	1456	0.51
13	A'	1577	1430	10.85
14	A'	1550	1405	4.75
15	A'	1540	1396	4.53
16	A'	1536	1393	14.91
17	A'	1522	1380	4.78
18	A'	1458	1322	9.09
19	A'	1373	1245	1.05
20	A'	1224	1109	6.24
21	A'	1131	1025	2.30
22	A'	1128	1022	4.41
23	A'	1087	985	1.11
24	A'	982	890	6.08
25	A'	936	848	4.21
26	A'	752	681	20.06
27	A'	441	400	5.41
28	A'	384	348	1.04
29	A'	237	215	5.09
30	A'	117	106	4.39
31	A"	3216	2915	149.74
32	A"	3208	2908	12.31
33	A"	3174	2877	10.73
34	A"	3160	2864	14.05
35	A"	3149	2854	4.59
36	A"	1615	1463	6.27
37	A"	1442	1307	0.44
38	A"	1438	1304	0.02
39	A"	1400	1269	0.09
40	A"	1336	1211	0.01
41	A"	1276	1157	0.00
42	A"	1082	981	0.09
43	A"	979	887	0.55
44	A"	856	776	0.05
45	A"	786	712	1.77
46	A"	728	660	1.58
47	A"	263	239	0.00
48	A"	186	168	2.57
49	A"	142	129	0.57
50	A"	104	94	2.98
51	A"	58	53	2.72

Unscaled Zero Point Vibrational Energy (zpe) 39532.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35832.3 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/Def2TZVPP

A	B	C
0.33662	0.02890	0.02727

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.856	3.074	0.000
C2	-1.715	2.259	0.000
C3	-1.496	0.764	0.000
C4	0.000	0.383	0.000
C5	0.196	-1.130	0.000
C6	1.665	-1.541	0.000
C7	1.861	-3.053	0.000
H8	-2.762	2.578	0.000
H9	-1.946	0.394	0.915
H10	-1.946	0.394	-0.915
H11	0.494	0.813	0.866
H12	0.494	0.813	-0.866
H13	-0.296	-1.561	-0.870
H14	-0.296	-1.561	0.870
H15	2.156	-1.113	0.869
H16	2.156	-1.113	-0.869
H17	1.409	-3.507	-0.876
H18	1.409	-3.507	0.876
H19	2.913	-3.312	0.000

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.1833	2.3967	2.8232	4.3332	5.2582	6.7024	1.9696	3.0335	3.0335	2.7720	2.7720	4.7487	4.7487	5.2306	5.2306	7.0143	7.0143	7.4152
C2	1.1833		1.5110	2.5415	3.8906	5.0855	6.4038	1.0953	2.0899	2.0899	2.7784	2.7784	4.1671	4.1671	5.2070	5.2070	6.6161	6.6161	7.2428
C3	2.3967	1.5110		1.5441	2.5399	3.9124	5.0838	2.2123	1.0841	1.0841	2.1710	2.1710	2.7576	2.7576	4.1979	4.1979	5.2392	5.2392	6.0051
C4	2.8232	2.5415	1.5441		1.5259	2.5445	3.9082	3.5283	2.1502	2.1502	1.0857	1.0857	2.1505	2.1505	2.7649	2.7649	4.2292	4.2292	4.7057
C5	4.3332	3.8906	2.5399	1.5259		1.5255	2.5440	4.7437	2.7835	2.7835	2.1479	2.1479	1.0881	1.0881	2.1447	2.1447	2.8087	2.8087	3.4853
C6	5.2582	5.0855	3.9124	2.5445	1.5255		1.5252	6.0473	4.1977	4.1977	2.7680	2.7680	2.1451	2.1451	1.0862	1.0862	2.1675	2.1675	2.1670
C7	6.7024	6.4038	5.0838	3.9082	2.5440	1.5252		7.2864	5.2170	5.2170	4.1913	4.1913	2.7631	2.7631	2.1465	2.1465	1.0850	1.0850	1.0839
H8	1.9696	1.0953	2.2123	3.5283	4.7437	6.0473	7.2864		2.5045	2.5045	3.8039	3.8039	4.8965	4.8965	6.2110	6.2110	7.4295	7.4295	8.1800
H9	3.0335	2.0899	1.0841	2.1502	2.7835	4.1977	5.2170	2.5045		1.8294	2.4757	3.0494	3.1195	2.5591	4.3708	4.7206	5.4482	5.1456	6.1797
H10	3.0335	2.0899	1.0841	2.1502	2.7835	4.1977	5.2170	2.5045	1.8294		3.0494	2.4757	2.5591	3.1195	4.7206	4.3708	5.1456	5.4482	6.1797
H11	2.7720	2.7784	2.1710	1.0857	2.1479	2.7680	4.1913	3.8039	2.4757	3.0494		1.7326	3.0450	2.5017	2.5443	3.0798	4.7468	4.4155	4.8600
H12	2.7720	2.7784	2.1710	1.0857	2.1479	2.7680	4.1913	3.8039	3.0494	2.4757	1.7326		2.5017	3.0450	3.0798	2.5443	4.4155	4.7468	4.8600
H13	4.7487	4.1671	2.7576	2.1505	1.0881	2.1451	2.7631	4.8965	3.1195	2.5591	3.0450	2.5017		1.7395	3.0393	2.4927	2.5870	3.1209	3.7579
H14	4.7487	4.1671	2.7576	2.1505	1.0881	2.1451	2.7631	4.8965	2.5591	3.1195	2.5017	3.0450	1.7395		2.4927	3.0393	3.1209	2.5870	3.7579
H15	5.2306	5.2070	4.1979	2.7649	2.1447	1.0862	2.1465	6.2110	4.3708	4.7206	2.5443	3.0798	3.0393	2.4927		1.7383	3.0551	2.5076	2.4827
H16	5.2306	5.2070	4.1979	2.7649	2.1447	1.0862	2.1465	6.2110	4.7206	4.3708	3.0798	2.5443	2.4927	3.0393	1.7383		2.5076	3.0551	2.4827
H17	7.0143	6.6161	5.2392	4.2292	2.8087	2.1675	1.0850	7.4295	5.4482	5.1456	4.7468	4.4155	2.5870	3.1209	3.0551	2.5076		1.7521	1.7518
H18	7.0143	6.6161	5.2392	4.2292	2.8087	2.1675	1.0850	7.4295	5.1456	5.4482	4.4155	4.7468	3.1209	2.5870	2.5076	3.0551	1.7521		1.7518
H19	7.4152	7.2428	6.0051	4.7057	3.4853	2.1670	1.0839	8.1800	6.1797	6.1797	4.8600	4.8600	3.7579	3.7579	2.4827	2.4827	1.7518	1.7518

picture of hexanal state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.187	O1	C2	H8	119.575
C2	C3	C4	112.578	C2	C3	H9	106.109
C2	C3	H10	106.109	C3	C2	H8	115.239
C3	C4	C5	111.648	C3	C4	H11	110.068
C3	C4	H12	110.068	C4	C3	H9	108.529
C4	C3	H10	108.529	C4	C5	C6	112.996
C4	C5	H13	109.570	C4	C5	H14	109.570
C5	C4	H11	109.510	C5	C4	H12	109.510
C5	C6	C7	113.005	C5	C6	H15	109.248
C5	C6	H16	109.248	C6	C5	H13	109.170
C6	C5	H14	109.170	C6	C7	H17	111.157
C6	C7	H18	111.157	C6	C7	H19	111.183
C7	C6	H15	109.414	C7	C6	H16	109.414
H9	C3	H10	115.066	H11	C4	H12	105.872
H13	C5	H14	106.132	H15	C6	H16	106.292
H17	C7	H18	107.693	H17	C7	H19	107.741
H18	C7	H19	107.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.399
2	C	0.246
3	C	-0.041
4	C	-0.037
5	C	-0.053
6	C	-0.022
7	C	-0.189
8	H	0.031
9	H	0.049
10	H	0.049
11	H	0.046
12	H	0.046
13	H	0.030
14	H	0.030
15	H	0.030
16	H	0.030
17	H	0.047
18	H	0.047
19	H	0.062

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

	x	y	z	Total
	-1.459	-2.466	0.000	2.866
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.514	-1.498	0.000
y	-1.498	-58.114	0.000
z	0.000	0.000	-43.950

Traceless
	x	y	z
x	10.517	-1.498	0.000
y	-1.498	-15.882	0.000
z	0.000	0.000	5.364

Polar
3z²-r²	10.729
x²-y²	17.599
xy	-1.498
xz	0.000
yz	0.000

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

	x	y	z
x	11.033	-0.996	0.000
y	-0.996	11.813	0.000
z	0.000	0.000	8.722

<r²> (average value of r²) Å²

<r²>	391.312
(<r²>)^1/2	19.782

All results from a given calculation for C₆H₁₂O (hexanal)

using model chemistry: HF/Def2TZVPP

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 C6H12O (hexanal)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (hexanal)