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/aug-cc-pVTZ

	hartrees
Energy at 0K	-234.500069
Energy at 298.15K
HF Energy	-234.134100
Nuclear repulsion energy	207.736733

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3006	0.00
2	A	3127	2999	8.12
3	A	3073	2947	0.00
4	A	3060	2934	29.30
5	A	3046	2921	22.95
6	A	2314	2220	0.01
7	A	1520	1458	1.37
8	A	1512	1450	0.00
9	A	1495	1434	4.89
10	A	1421	1363	4.05
11	A	1363	1307	0.03
12	A	1301	1247	0.00
13	A	1109	1063	0.00
14	A	1100	1055	1.59
15	A	1000	959	0.15
16	A	790	757	0.00
17	A	697	668	0.11
18	A	426	408	7.16
19	A	391	375	0.00
20	A	228	219	0.00
21	A	88	85	1.99
22	A	14	13	0.00
23	B	3134	3006	49.58
24	B	3127	2999	56.76
25	B	3072	2946	12.79
26	B	3059	2934	29.06
27	B	3046	2922	30.79
28	B	1520	1457	3.39
29	B	1512	1450	14.06
30	B	1493	1432	1.03
31	B	1421	1362	0.05
32	B	1364	1308	33.19
33	B	1304	1250	0.05
34	B	1170	1123	0.01
35	B	1125	1079	1.14
36	B	1085	1041	3.36
37	B	933	895	0.40
38	B	793	760	2.25
39	B	549	527	0.41
40	B	282	271	4.33
41	B	215	207	0.08
42	B	154	148	5.31

Unscaled Zero Point Vibrational Energy (zpe) 31281.0 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 30001.6 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/aug-cc-pVTZ

A	B	C
0.31378	0.04724	0.04234

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.604	-0.572
C2	-0.000	-0.604	-0.572
C3	0.000	2.063	-0.549
C4	-0.000	-2.063	-0.549
C5	-0.001	2.635	0.871
C6	0.001	-2.635	0.871
H7	0.873	2.430	-1.090
H8	-0.873	2.430	-1.092
H9	-0.873	-2.430	-1.090
H10	0.873	-2.430	-1.092
H11	-0.001	3.723	0.843
H12	-0.881	2.304	1.418
H13	0.879	2.305	1.419
H14	0.001	-3.723	0.843
H15	0.881	-2.304	1.418
H16	-0.879	-2.305	1.419

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2074	1.4593	2.6666	2.4915	3.5454	2.0896	2.0895	3.1990	3.1988	3.4254	2.7617	2.7623	4.5523	3.6319	3.6327
C2	1.2074		2.6666	1.4593	3.5454	2.4915	3.1990	3.1988	2.0896	2.0895	4.5523	3.6319	3.6327	3.4254	2.7617	2.7623
C3	1.4593	2.6666		4.1257	1.5309	4.9075	1.0911	1.0911	4.6087	4.6085	2.1668	2.1688	2.1688	5.9511	4.8698	4.8707
C4	2.6666	1.4593	4.1257		4.9075	1.5309	4.6087	4.6085	1.0911	1.0911	5.9511	4.8698	4.8707	2.1668	2.1688	2.1688
C5	2.4915	3.5454	1.5309	4.9075		5.2695	2.1573	2.1574	5.5008	5.5012	1.0887	1.0877	1.0877	6.3579	5.0466	5.0471
C6	3.5454	2.4915	4.9075	1.5309	5.2695		5.5008	5.5012	2.1573	2.1574	6.3579	5.0466	5.0471	1.0887	1.0877	1.0877
H7	2.0896	3.1990	1.0911	4.6087	2.1573	5.5008		1.7460	5.1640	4.8595	2.4855	3.0637	2.5123	6.5083	5.3574	5.6380
H8	2.0895	3.1988	1.0911	4.6085	2.1574	5.5012	1.7460		4.8595	5.1632	2.4851	2.5128	3.0637	6.5088	5.6375	5.3591
H9	3.1990	2.0896	4.6087	1.0911	5.5008	2.1573	5.1640	4.8595		1.7460	6.5083	5.3574	5.6380	2.4855	3.0637	2.5123
H10	3.1988	2.0895	4.6085	1.0911	5.5012	2.1574	4.8595	5.1632	1.7460		6.5088	5.6375	5.3591	2.4851	2.5128	3.0637
H11	3.4254	4.5523	2.1668	5.9511	1.0887	6.3579	2.4855	2.4851	6.5083	6.5088		1.7657	1.7656	7.4462	6.1184	6.1189
H12	2.7617	3.6319	2.1688	4.8698	1.0877	5.0466	3.0637	2.5128	5.3574	5.6375	1.7657		1.7603	6.1184	4.9334	4.6091
H13	2.7623	3.6327	2.1688	4.8707	1.0877	5.0471	2.5123	3.0637	5.6380	5.3591	1.7656	1.7603		6.1189	4.6091	4.9342
H14	4.5523	3.4254	5.9511	2.1668	6.3579	1.0887	6.5083	6.5088	2.4855	2.4851	7.4462	6.1184	6.1189		1.7657	1.7656
H15	3.6319	2.7617	4.8698	2.1688	5.0466	1.0877	5.3574	5.6375	3.0637	2.5128	6.1184	4.9334	4.6091	1.7657		1.7603
H16	3.6327	2.7623	4.8707	2.1688	5.0471	1.0877	5.6380	5.3591	2.5123	3.0637	6.1189	4.6091	4.9342	1.7656	1.7603

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	179.102	C1	C3	C5	112.834
C1	C3	H7	109.177	C1	C3	H8	109.171
C2	C1	C3	179.102	C2	C4	C6	112.834
C2	C4	H9	109.177	C2	C4	H10	109.171
C3	C5	H11	110.474	C3	C5	H12	110.689
C3	C5	H13	110.688	C4	C6	H14	110.474
C4	C6	H15	110.689	C4	C6	H16	110.688
C5	C3	H7	109.581	C5	C3	H8	109.586
C6	C4	H9	109.581	C6	C4	H10	109.586
H7	C3	H8	106.277	H9	C4	H10	106.277
H11	C5	H12	108.440	H11	C5	H13	108.438
H12	C5	H13	108.027	H14	C6	H15	108.440
H14	C6	H16	108.438	H15	C6	H15	0.000

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-234.500118
Energy at 298.15K
HF Energy	-234.134124
Nuclear repulsion energy	207.118340

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3006	30.60
2	A	3127	2999	3.07
3	A	3072	2946	7.74
4	A	3059	2934	11.51
5	A	3045	2920	8.88
6	A	2315	2220	0.00
7	A	1520	1458	0.65
8	A	1512	1450	8.51
9	A	1493	1432	1.85
10	A	1420	1362	1.56
11	A	1359	1303	0.00
12	A	1303	1250	0.04
13	A	1121	1075	0.94
14	A	1092	1048	0.32
15	A	999	958	0.07
16	A	792	759	1.39
17	A	697	669	0.04
18	A	492	472	1.06
19	A	309	296	4.80
20	A	215	206	0.33
21	A	119	114	3.20
22	A	6	6	0.01
23	B	3134	3006	19.37
24	B	3127	2999	60.16
25	B	3072	2947	4.62
26	B	3059	2934	50.82
27	B	3045	2920	41.08
28	B	1520	1458	4.48
29	B	1512	1450	5.22
30	B	1492	1431	4.52
31	B	1421	1362	2.17
32	B	1366	1310	34.67
33	B	1302	1248	0.04
34	B	1173	1125	0.03
35	B	1113	1067	0.73
36	B	1090	1045	3.82
37	B	934	896	0.40
38	B	790	758	0.93
39	B	515	494	2.82
40	B	341	327	3.44
41	B	226	216	0.02
42	B	116	111	3.44

Unscaled Zero Point Vibrational Energy (zpe) 31273.2 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 29994.1 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/aug-cc-pVTZ

A	B	C
0.39242	0.04251	0.04238

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	0.604	-0.355
C2	0.006	-0.604	-0.355
C3	0.006	2.062	-0.340
C4	-0.006	-2.062	-0.340
C5	1.118	2.640	0.540
C6	-1.118	-2.640	0.540
H7	0.121	2.430	-1.361
H8	-0.962	2.425	0.009
H9	-0.121	-2.430	-1.361
H10	0.962	-2.425	0.009
H11	1.091	3.728	0.522
H12	1.003	2.310	1.570
H13	2.095	2.314	0.190
H14	-1.091	-3.728	0.522
H15	-1.003	-2.310	1.570
H16	-2.095	-2.314	0.190

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2072	1.4590	2.6661	2.4924	3.5436	2.0894	2.0887	3.1983	3.2004	3.4257	2.7634	2.7635	4.5507	3.6317	3.6291
C2	1.2072		2.6661	1.4590	3.5436	2.4924	3.1983	3.2004	2.0894	2.0887	4.5507	3.6317	3.6291	3.4257	2.7634	2.7635
C3	1.4590	2.6661		4.1249	1.5310	4.9146	1.0912	1.0912	4.6087	4.6014	2.1665	2.1689	2.1690	5.9565	4.8776	4.8837
C4	2.6661	1.4590	4.1249		4.9146	1.5310	4.6087	4.6014	1.0912	1.0912	5.9565	4.8776	4.8837	2.1665	2.1689	2.1690
C5	2.4924	3.5436	1.5310	4.9146		5.7341	2.1574	2.1571	5.5547	5.0956	1.0887	1.0877	1.0877	6.7406	5.4833	5.9151
C6	3.5436	2.4924	4.9146	1.5310	5.7341		5.5547	5.0956	2.1574	2.1571	6.7406	5.4833	5.9151	1.0887	1.0877	1.0877
H7	2.0894	3.1983	1.0912	4.6087	2.1574	5.5547		1.7459	4.8658	5.1144	2.4845	3.0638	2.5131	6.5527	5.6857	5.4607
H8	2.0887	3.2004	1.0912	4.6014	2.1571	5.0956	1.7459		5.1144	5.2179	2.4848	2.5121	3.0637	6.1762	4.9867	4.8763
H9	3.1983	2.0894	4.6087	1.0912	5.5547	2.1574	4.8658	5.1144		1.7459	6.5527	5.6857	5.4607	2.4845	3.0638	2.5131
H10	3.2004	2.0887	4.6014	1.0912	5.0956	2.1571	5.1144	5.2179	1.7459		6.1762	4.9867	4.8763	2.4848	2.5121	3.0637
H11	3.4257	4.5507	2.1665	5.9565	1.0887	6.7406	2.4845	2.4848	6.5527	6.1762		1.7657	1.7656	7.7693	6.4768	6.8388
H12	2.7634	3.6317	2.1689	4.8776	1.0877	5.4833	3.0638	2.5121	5.6857	4.9867	1.7657		1.7603	6.4768	5.0373	5.7347
H13	2.7635	3.6291	2.1690	4.8837	1.0877	5.9151	2.5131	3.0637	5.4607	4.8763	1.7656	1.7603		6.8388	5.7347	6.2427
H14	4.5507	3.4257	5.9565	2.1665	6.7406	1.0887	6.5527	6.1762	2.4845	2.4848	7.7693	6.4768	6.8388		1.7657	1.7656
H15	3.6317	2.7634	4.8776	2.1689	5.4833	1.0877	5.6857	4.9867	3.0638	2.5121	6.4768	5.0373	5.7347	1.7657		1.7603
H16	3.6291	2.7635	4.8837	2.1690	5.9151	1.0877	5.4607	4.8763	2.5131	3.0637	6.8388	5.7347	6.2427	1.7656	1.7603

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	178.750	C1	C3	C5	112.914
C1	C3	H7	109.179	C1	C3	H8	109.129
C2	C1	C3	178.750	C2	C4	C6	112.914
C2	C4	H9	109.179	C2	C4	H10	109.129
C3	C5	H11	110.452	C3	C5	H12	110.694
C3	C5	H13	110.701	C4	C6	H14	110.452
C4	C6	H15	110.694	C4	C6	H16	110.701
C5	C3	H7	109.581	C5	C3	H8	109.561
C6	C4	H9	109.581	C6	C4	H10	109.561
H7	C3	H8	106.257	H9	C4	H10	106.257
H11	C5	H12	108.446	H11	C5	H13	108.438
H12	C5	H13	108.026	H14	C6	H15	108.446
H14	C6	H16	108.438	H15	C6	H15	0.000

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.125
2	C	0.125
3	C	-0.344
4	C	-0.344
5	C	-0.848
6	C	-0.848
7	H	0.190
8	H	0.139
9	H	0.190
10	H	0.139
11	H	0.237
12	H	0.256
13	H	0.246
14	H	0.237
15	H	0.256
16	H	0.246

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	-39.483	-0.105	0.000
y	-0.105	-33.097	0.000
z	0.000	0.000	-39.341

Traceless
	x	y	z
x	-3.264	-0.105	0.000
y	-0.105	6.315	0.000
z	0.000	0.000	-3.050

Polar
3z²-r²	-6.101
x²-y²	-6.386
xy	-0.105
xz	0.000
yz	0.000

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

	x	y	z
x	9.446	1.000	0.000
y	1.000	15.057	0.000
z	0.000	0.000	9.128

<r²> (average value of r²) Å²

<r²>	280.819
(<r²>)^1/2	16.758

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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