CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-234.311818
Energy at 298.15K
HF Energy	-234.046810
Nuclear repulsion energy	206.839739

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3010	0.00
2	A	3165	3002	11.15
3	A	3100	2941	0.00
4	A	3089	2930	27.70
5	A	3066	2909	30.39
6	A	2337	2217	0.00
7	A	1556	1477	1.27
8	A	1546	1466	0.00
9	A	1532	1454	2.59
10	A	1456	1381	2.14
11	A	1390	1319	0.00
12	A	1317	1250	0.00
13	A	1123	1065	0.00
14	A	1117	1060	0.84
15	A	1012	960	0.03
16	A	801	760	0.00
17	A	703	667	0.14
18	A	428	406	5.64
19	A	371	352	0.00
20	A	229	218	0.00
21	A	90	85	1.30
22	A	8	8	0.00
23	B	3173	3010	57.82
24	B	3164	3002	58.71
25	B	3099	2940	26.24
26	B	3088	2930	29.48
27	B	3067	2909	31.07
28	B	1556	1476	1.74
29	B	1546	1467	10.68
30	B	1530	1452	2.37
31	B	1455	1381	0.02
32	B	1389	1318	49.47
33	B	1321	1253	0.15
34	B	1185	1124	0.34
35	B	1143	1085	0.49
36	B	1100	1044	4.88
37	B	945	896	0.17
38	B	806	764	3.70
39	B	539	511	0.77
40	B	296	281	3.23
41	B	206	195	0.13
42	B	158	150	3.65

Unscaled Zero Point Vibrational Energy (zpe) 31687.2 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 30061.6 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.31177	0.04681	0.04196

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.573
C2	-0.000	-0.607	-0.573
C3	0.000	2.073	-0.551
C4	-0.000	-2.073	-0.551
C5	-0.000	2.646	0.874
C6	0.000	-2.646	0.874
H7	0.876	2.445	-1.095
H8	-0.876	2.445	-1.095
H9	-0.876	-2.445	-1.095
H10	0.876	-2.445	-1.095
H11	-0.000	3.739	0.846
H12	-0.884	2.315	1.423
H13	0.883	2.315	1.424
H14	0.000	-3.739	0.846
H15	0.884	-2.315	1.423
H16	-0.883	-2.315	1.424

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2148	1.4654	2.6801	2.5000	3.5607	2.1018	2.1018	3.2184	3.2184	3.4386	2.7722	2.7722	4.5726	3.6481	3.6482
C2	1.2148		2.6801	1.4654	3.5607	2.5000	3.2184	3.2184	2.1018	2.1018	4.5726	3.6481	3.6482	3.4386	2.7722	2.7722
C3	1.4654	2.6801		4.1452	1.5357	4.9291	1.0963	1.0963	4.6341	4.6341	2.1748	2.1770	2.1770	5.9775	4.8919	4.8920
C4	2.6801	1.4654	4.1452		4.9291	1.5357	4.6341	4.6341	1.0963	1.0963	5.9775	4.8919	4.8920	2.1748	2.1770	2.1770
C5	2.5000	3.5607	1.5357	4.9291		5.2922	2.1639	2.1639	5.5284	5.5287	1.0936	1.0924	1.0924	6.3854	5.0692	5.0690
C6	3.5607	2.5000	4.9291	1.5357	5.2922		5.5284	5.5287	2.1639	2.1639	6.3854	5.0692	5.0690	1.0936	1.0924	1.0924
H7	2.1018	3.2184	1.0963	4.6341	2.1639	5.5284		1.7518	5.1951	4.8907	2.4918	3.0752	2.5219	6.5409	5.3852	5.6656
H8	2.1018	3.2184	1.0963	4.6341	2.1639	5.5287	1.7518		4.8907	5.1948	2.4918	2.5220	3.0752	6.5411	5.6658	5.3858
H9	3.2184	2.1018	4.6341	1.0963	5.5284	2.1639	5.1951	4.8907		1.7518	6.5409	5.3852	5.6656	2.4918	3.0752	2.5219
H10	3.2184	2.1018	4.6341	1.0963	5.5287	2.1639	4.8907	5.1948	1.7518		6.5411	5.6658	5.3858	2.4918	2.5220	3.0752
H11	3.4386	4.5726	2.1748	5.9775	1.0936	6.3854	2.4918	2.4918	6.5409	6.5411		1.7730	1.7730	7.4786	6.1457	6.1456
H12	2.7722	3.6481	2.1770	4.8919	1.0924	5.0692	3.0752	2.5220	5.3852	5.6658	1.7730		1.7676	6.1457	4.9562	4.6299
H13	2.7722	3.6482	2.1770	4.8920	1.0924	5.0690	2.5219	3.0752	5.6656	5.3858	1.7730	1.7676		6.1456	4.6299	4.9556
H14	4.5726	3.4386	5.9775	2.1748	6.3854	1.0936	6.5409	6.5411	2.4918	2.4918	7.4786	6.1457	6.1456		1.7730	1.7730
H15	3.6481	2.7722	4.8919	2.1770	5.0692	1.0924	5.3852	5.6658	3.0752	2.5220	6.1457	4.9562	4.6299	1.7730		1.7676
H16	3.6482	2.7722	4.8920	2.1770	5.0690	1.0924	5.6656	5.3858	2.5219	3.0752	6.1456	4.6299	4.9556	1.7730	1.7676

picture of 3-Hexyne state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.128	C1	C3	C5	112.800
C1	C3	H7	109.413	C1	C3	H8	109.413
C2	C1	C3	179.128	C2	C4	C6	112.800
C2	C4	H9	109.413	C2	C4	H10	109.413
C3	C5	H11	110.488	C3	C5	H12	110.729
C3	C5	H13	110.729	C4	C6	H14	110.488
C4	C6	H15	110.729	C4	C6	H16	110.729
C5	C3	H7	109.465	C5	C3	H8	109.467
C6	C4	H9	109.465	C6	C4	H10	109.467
H7	C3	H8	106.060	H9	C4	H10	106.060
H11	C5	H12	108.400	H11	C5	H13	108.400
H12	C5	H13	108.004	H14	C6	H15	108.400
H14	C6	H16	108.400	H15	C6	H15	0.000

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-234.311824
Energy at 298.15K
HF Energy	-234.046824
Nuclear repulsion energy	206.162113

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3173	3010	39.85	57.62	0.75	0.86
2	A	3164	3002	3.56	197.94	0.69	0.82
3	A	3099	2940	18.17	127.22	0.75	0.86
4	A	3089	2930	8.49	240.84	0.02	0.04
5	A	3066	2909	9.52	262.53	0.05	0.10
6	A	2337	2217	0.00	204.42	0.31	0.47
7	A	1556	1476	0.49	12.42	0.54	0.70
8	A	1546	1467	7.13	18.94	0.75	0.86
9	A	1531	1453	0.78	30.71	0.63	0.77
10	A	1456	1381	0.65	5.17	0.54	0.71
11	A	1387	1315	0.00	41.25	0.47	0.64
12	A	1320	1252	0.07	10.68	0.75	0.86
13	A	1139	1080	0.50	0.31	0.19	0.31
14	A	1108	1051	0.10	7.34	0.04	0.08
15	A	1011	959	0.02	12.15	0.25	0.40
16	A	804	763	2.55	0.47	0.74	0.85
17	A	702	666	0.05	2.86	0.28	0.44
18	A	484	459	0.78	6.54	0.53	0.69
19	A	311	295	3.40	1.58	0.69	0.82
20	A	209	198	0.58	3.12	0.71	0.83
21	A	126	120	2.13	1.16	0.68	0.81
22	A	8	8	0.01	0.16	0.74	0.85
23	B	3173	3010	18.31	11.18	0.75	0.86
24	B	3164	3002	64.79	3.51	0.75	0.86
25	B	3099	2940	7.97	81.84	0.75	0.86
26	B	3088	2930	51.53	1.86	0.75	0.86
27	B	3066	2909	47.87	21.74	0.75	0.86
28	B	1556	1476	2.97	8.16	0.75	0.86
29	B	1546	1466	3.14	25.76	0.75	0.86
30	B	1530	1452	4.52	22.92	0.75	0.86
31	B	1456	1381	1.35	2.52	0.75	0.86
32	B	1393	1321	50.49	1.02	0.75	0.86
33	B	1318	1251	0.07	8.11	0.75	0.86
34	B	1189	1128	0.63	0.46	0.75	0.86
35	B	1128	1070	0.56	0.45	0.75	0.86
36	B	1105	1048	4.80	2.91	0.75	0.86
37	B	946	897	0.19	3.51	0.75	0.86
38	B	802	761	1.17	0.87	0.75	0.86
39	B	503	478	3.52	2.99	0.75	0.86
40	B	344	326	2.12	5.52	0.75	0.86
41	B	227	215	0.06	2.42	0.75	0.86
42	B	116	110	2.15	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 31687.8 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 30062.3 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.40293	0.04201	0.04163

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.156	0.587	-0.318
C2	0.156	-0.587	-0.318
C3	-0.502	2.011	-0.307
C4	0.502	-2.011	-0.307
C5	0.502	2.861	0.486
C6	-0.502	-2.861	0.486
H7	-0.560	2.380	-1.338
H8	-1.504	2.139	0.118
H9	0.560	-2.380	-1.338
H10	1.504	-2.139	0.118
H11	0.208	3.915	0.469
H12	0.549	2.533	1.527
H13	1.503	2.776	0.059
H14	-0.208	-3.915	0.469
H15	-0.549	-2.533	1.527
H16	-1.503	-2.776	0.059

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2148	1.4654	2.6800	2.5006	3.5576	2.1016	2.1013	3.2178	3.2214	3.4390	2.7730	2.7730	4.5702	3.6458	3.6422
C2	1.2148		2.6800	1.4654	3.5576	2.5006	3.2178	3.2214	2.1016	2.1013	4.5702	3.6458	3.6422	3.4390	2.7730	2.7730
C3	1.4654	2.6800		4.1452	1.5356	4.9364	1.0964	1.0964	4.6336	4.6287	2.1748	2.1769	2.1769	5.9834	4.9001	4.9043
C4	2.6800	1.4654	4.1452		4.9364	1.5356	4.6336	4.6287	1.0964	1.0964	5.9834	4.9001	4.9043	2.1748	2.1769	2.1769
C5	2.5006	3.5576	1.5356	4.9364		5.8100	2.1641	2.1639	5.5498	5.1129	1.0936	1.0924	1.0924	6.8130	5.5934	5.9986
C6	3.5576	2.5006	4.9364	1.5356	5.8100		5.5498	5.1129	2.1641	2.1639	6.8130	5.5934	5.9986	1.0936	1.0924	1.0924
H7	2.1016	3.2178	1.0964	4.6336	2.1641	5.5498		1.7516	4.8899	5.1766	2.4918	3.0753	2.5223	6.5583	5.6869	5.4245
H8	2.1013	3.2214	1.0964	4.6287	2.1639	5.1129	1.7516		5.1766	5.2298	2.4919	2.5219	3.0752	6.2006	4.9721	4.9151
H9	3.2178	2.1016	4.6336	1.0964	5.5498	2.1641	4.8899	5.1766		1.7516	6.5583	5.6869	5.4245	2.4918	3.0753	2.5223
H10	3.2214	2.1013	4.6287	1.0964	5.1129	2.1639	5.1766	5.2298	1.7516		6.2006	4.9721	4.9151	2.4919	2.5219	3.0752
H11	3.4390	4.5702	2.1748	5.9834	1.0936	6.8130	2.4918	2.4919	6.5583	6.2006		1.7730	1.7730	7.8402	6.5773	6.9182
H12	2.7730	3.6458	2.1769	4.9001	1.0924	5.5934	3.0753	2.5219	5.6869	4.9721	1.7730		1.7676	6.5773	5.1836	5.8783
H13	2.7730	3.6422	2.1769	4.9043	1.0924	5.9986	2.5223	3.0752	5.4245	4.9151	1.7730	1.7676		6.9182	5.8783	6.3140
H14	4.5702	3.4390	5.9834	2.1748	6.8130	1.0936	6.5583	6.2006	2.4918	2.4919	7.8402	6.5773	6.9182		1.7730	1.7730
H15	3.6458	2.7730	4.9001	2.1769	5.5934	1.0924	5.6869	4.9721	3.0753	2.5219	6.5773	5.1836	5.8783	1.7730		1.7676
H16	3.6422	2.7730	4.9043	2.1769	5.9986	1.0924	5.4245	4.9151	2.5223	3.0752	6.9182	5.8783	6.3140	1.7730	1.7676

picture of 3-Hexyne state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.628	C1	C3	C5	112.848
C1	C3	H7	109.401	C1	C3	H8	109.376
C2	C1	C3	178.628	C2	C4	C6	112.848
C2	C4	H9	109.401	C2	C4	H10	109.376
C3	C5	H11	110.488	C3	C5	H12	110.729
C3	C5	H13	110.727	C4	C6	H14	110.488
C4	C6	H15	110.729	C4	C6	H16	110.727
C5	C3	H7	109.482	C5	C3	H8	109.470
C6	C4	H9	109.482	C6	C4	H10	109.470
H7	C3	H8	106.035	H9	C4	H10	106.035
H11	C5	H12	108.403	H11	C5	H13	108.401
H12	C5	H13	108.004	H14	C6	H15	108.403
H14	C6	H16	108.401	H15	C6	H15	0.000

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.011
2	C	0.011
3	C	-0.380
4	C	-0.380
5	C	-0.450
6	C	-0.450
7	H	0.172
8	H	0.172
9	H	0.172
10	H	0.172
11	H	0.151
12	H	0.161
13	H	0.162
14	H	0.151
15	H	0.161
16	H	0.162

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	0.073	0.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.171	-1.451	0.000
y	-1.451	-33.053	0.000
z	0.000	0.000	-38.381

Traceless
	x	y	z
x	-2.454	-1.451	0.000
y	-1.451	5.223	0.000
z	0.000	0.000	-2.769

Polar
3z²-r²	-5.538
x²-y²	-5.118
xy	-1.451
xz	0.000
yz	0.000

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

	x	y	z
x	7.217	-0.744	0.000
y	-0.744	13.110	0.000
z	0.000	0.000	6.959

<r²> (average value of r²) Å²

<r²>	283.691
(<r²>)^1/2	16.843

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₆H₁₀ (3-Hexyne)