CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-237.035673
Energy at 298.15K	-237.050709
HF Energy	-237.035673
Nuclear repulsion energy	243.938009

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3141	2992	0.00
2	A_g	3058	2913	0.00
3	A_g	3047	2903	0.00
4	A_g	3031	2887	0.00
5	A_g	1519	1447	0.00
6	A_g	1506	1434	0.00
7	A_g	1499	1428	0.00
8	A_g	1427	1359	0.00
9	A_g	1423	1356	0.00
10	A_g	1343	1279	0.00
11	A_g	1171	1115	0.00
12	A_g	1092	1040	0.00
13	A_g	1036	987	0.00
14	A_g	917	874	0.00
15	A_g	374	356	0.00
16	A_g	301	287	0.00
17	A_u	3134	2986	125.22
18	A_u	3099	2952	89.56
19	A_u	3073	2928	1.22
20	A_u	1508	1436	19.24
21	A_u	1341	1277	1.19
22	A_u	1257	1198	0.01
23	A_u	1020	971	0.48
24	A_u	819	781	1.23
25	A_u	739	704	3.77
26	A_u	246	234	0.00
27	A_u	84	80	0.01
28	A_u	72	69	0.01
29	B_g	3134	2985	0.00
30	B_g	3090	2943	0.00
31	B_g	3061	2916	0.00
32	B_g	1508	1437	0.00
33	B_g	1335	1272	0.00
34	B_g	1313	1251	0.00
35	B_g	1211	1154	0.00
36	B_g	917	873	0.00
37	B_g	754	718	0.00
38	B_g	234	223	0.00
39	B_g	149	142	0.00
40	B_u	3141	2992	84.77
41	B_u	3057	2912	78.95
42	B_u	3049	2905	124.35
43	B_u	3034	2890	24.10
44	B_u	1522	1449	15.21
45	B_u	1511	1440	2.22
46	B_u	1499	1428	0.34
47	B_u	1427	1360	10.23
48	B_u	1398	1331	0.43
49	B_u	1273	1213	0.88
50	B_u	1092	1041	4.63
51	B_u	1070	1019	1.30
52	B_u	904	861	3.46
53	B_u	475	452	0.06
54	B_u	132	125	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41782.7 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 39802.2 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 wB97X-D/cc-pVDZ

A	B	C
0.48705	0.03788	0.03657

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.414	2.893	0.000
C2	-1.414	-2.893	0.000
C3	0.007	0.765	0.000
C4	-0.007	-0.765	0.000
C5	-1.414	-1.364	0.000
C6	1.414	1.364	0.000
H7	-2.432	-3.296	0.000
H8	2.432	3.296	0.000
H9	0.900	3.285	0.884
H10	0.900	3.285	-0.884
H11	-0.900	-3.285	-0.884
H12	-0.900	-3.285	0.884
H13	1.961	0.997	-0.878
H14	1.961	0.997	0.878
H15	-1.961	-0.997	-0.878
H16	-1.961	-0.997	0.878
H17	-0.542	1.132	0.879
H18	-0.542	1.132	-0.879
H19	0.542	-1.132	-0.879
H20	0.542	-1.132	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		6.4398	2.5514	3.9236	5.1107	1.5288	7.2863	1.0944	1.0956	1.0956	6.6555	6.6555	2.1600	2.1600	5.2242	5.2242	2.7745	2.7745	4.2109	4.2109
C2	6.4398		3.9236	2.5514	1.5288	5.1107	1.0944	7.2863	6.6555	6.6555	1.0956	1.0956	5.2242	5.2242	2.1600	2.1600	4.2109	4.2109	2.7745	2.7745
C3	2.5514	3.9236		1.5292	2.5592	1.5298	4.7365	3.5054	2.8160	2.8160	4.2427	4.2427	2.1553	2.1553	2.7832	2.7832	1.0991	1.0991	2.1577	2.1577
C4	3.9236	2.5514	1.5292		1.5298	2.5592	3.5054	4.7365	4.2427	4.2427	2.8160	2.8160	2.7832	2.7832	2.1553	2.1553	2.1577	2.1577	1.0991	1.0991
C5	5.1107	1.5288	2.5592	1.5298		3.9296	2.1836	6.0420	5.2674	5.2674	2.1763	2.1763	4.2116	4.2116	1.0978	1.0978	2.7862	2.7862	2.1569	2.1569
C6	1.5288	5.1107	1.5298	2.5592	3.9296		6.0420	2.1836	2.1763	2.1763	5.2674	5.2674	1.0978	1.0978	4.2116	4.2116	2.1569	2.1569	2.7862	2.7862
H7	7.2863	1.0944	4.7365	3.5054	2.1836	6.0420		8.1918	7.4287	7.4287	1.7689	1.7689	6.2045	6.2045	2.5059	2.5059	4.8940	4.8940	3.7810	3.7810
H8	1.0944	7.2863	3.5054	4.7365	6.0420	2.1836	8.1918		1.7689	1.7689	7.4287	7.4287	2.5059	2.5059	6.2045	6.2045	3.7810	3.7810	4.8940	4.8940
H9	1.0956	6.6555	2.8160	4.2427	5.2674	2.1763	7.4287	1.7689		1.7682	7.0372	6.8114	3.0770	2.5226	5.4424	5.1493	2.5907	3.1335	4.7690	4.4313
H10	1.0956	6.6555	2.8160	4.2427	5.2674	2.1763	7.4287	1.7689	1.7682		6.8114	7.0372	2.5226	3.0770	5.1493	5.4424	3.1335	2.5907	4.4313	4.7690
H11	6.6555	1.0956	4.2427	2.8160	2.1763	5.2674	1.7689	7.4287	7.0372	6.8114		1.7682	5.1493	5.4424	2.5226	3.0770	4.7690	4.4313	2.5907	3.1335
H12	6.6555	1.0956	4.2427	2.8160	2.1763	5.2674	1.7689	7.4287	6.8114	7.0372	1.7682		5.4424	5.1493	3.0770	2.5226	4.4313	4.7690	3.1335	2.5907
H13	2.1600	5.2242	2.1553	2.7832	4.2116	1.0978	6.2045	2.5059	3.0770	2.5226	5.1493	5.4424		1.7559	4.4001	4.7376	3.0611	2.5070	2.5586	3.1035
H14	2.1600	5.2242	2.1553	2.7832	4.2116	1.0978	6.2045	2.5059	2.5226	3.0770	5.4424	5.1493	1.7559		4.7376	4.4001	2.5070	3.0611	3.1035	2.5586
H15	5.2242	2.1600	2.7832	2.1553	1.0978	4.2116	2.5059	6.2045	5.4424	5.1493	2.5226	3.0770	4.4001	4.7376		1.7559	3.1035	2.5586	2.5070	3.0611
H16	5.2242	2.1600	2.7832	2.1553	1.0978	4.2116	2.5059	6.2045	5.1493	5.4424	3.0770	2.5226	4.7376	4.4001	1.7559		2.5586	3.1035	3.0611	2.5070
H17	2.7745	4.2109	1.0991	2.1577	2.7862	2.1569	4.8940	3.7810	2.5907	3.1335	4.7690	4.4313	3.0611	2.5070	3.1035	2.5586		1.7572	3.0641	2.5102
H18	2.7745	4.2109	1.0991	2.1577	2.7862	2.1569	4.8940	3.7810	3.1335	2.5907	4.4313	4.7690	2.5070	3.0611	2.5586	3.1035	1.7572		2.5102	3.0641
H19	4.2109	2.7745	2.1577	1.0991	2.1569	2.7862	3.7810	4.8940	4.7690	4.4313	2.5907	3.1335	2.5586	3.1035	2.5070	3.0611	3.0641	2.5102		1.7572
H20	4.2109	2.7745	2.1577	1.0991	2.1569	2.7862	3.7810	4.8940	4.4313	4.7690	3.1335	2.5907	3.1035	2.5586	3.0611	2.5070	2.5102	3.0641	1.7572

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.062	C1	C6	H13	109.550
C1	C6	H14	109.550	C2	C5	C4	113.062
C2	C5	H15	109.550	C2	C5	H16	109.550
C3	C4	C5	113.569	C3	C4	H19	109.266
C3	C4	H20	109.266	C3	C6	H13	109.117
C3	C6	H14	109.117	C4	C3	C6	113.569
C4	C3	H17	109.266	C4	C3	H18	109.266
C4	C5	H15	109.117	C4	C5	H16	109.117
C5	C2	H7	111.623	C5	C2	H11	110.970
C5	C2	H12	110.970	C5	C4	H19	109.165
C5	C4	H20	109.165	C6	C1	H8	111.623
C6	C1	H9	110.970	C6	C1	H10	110.970
C6	C3	H17	109.165	C6	C3	H18	109.165
H7	C2	H11	107.747	H7	C2	H12	107.747
H8	C1	H9	107.747	H8	C1	H10	107.747
H9	C1	H10	107.608	H11	C2	H12	107.608
H13	C6	H14	106.213	H15	C5	H16	106.213
H17	C3	H18	106.143	H19	C4	H20	106.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.606
2	C	-0.606
3	C	-0.290
4	C	-0.290
5	C	-0.148
6	C	-0.148
7	H	0.156
8	H	0.156
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.147
14	H	0.147
15	H	0.147
16	H	0.147
17	H	0.144
18	H	0.144
19	H	0.144
20	H	0.144

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.105	0.049	0.000
y	0.049	-43.149	0.000
z	0.000	0.000	-41.081

Traceless
	x	y	z
x	0.010	0.049	0.000
y	0.049	-1.556	0.000
z	0.000	0.000	1.546

Polar
3z²-r²	3.092
x²-y²	1.044
xy	0.049
xz	0.000
yz	0.000

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

	x	y	z
x	10.586	1.034	0.000
y	1.034	12.002	0.000
z	0.000	0.000	9.425

<r²> (average value of r²) Å²

<r²>	318.362
(<r²>)^1/2	17.843

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: wB97X-D/cc-pVDZ

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 C6H14 (Hexane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)