CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Anti	¹A_g
1	2	no	Gauche	¹A

Conformer 1 (Anti)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-157.359918
Energy at 298.15K	-157.370793
HF Energy	-157.359918
Nuclear repulsion energy	131.095781

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_g	3211	2911	0.00
2	A_g	3154	2859	0.00
3	A_g	3138	2844	0.00
4	A_g	1621	1469	0.00
5	A_g	1606	1456	0.00
6	A_g	1539	1395	0.00
7	A_g	1523	1381	0.00
8	A_g	1261	1143	0.00
9	A_g	1127	1021	0.00
10	A_g	894	810	0.00
11	A_g	451	409	0.00
12	A_u	3213	2913	180.95
13	A_u	3173	2876	13.60
14	A_u	1615	1464	12.28
15	A_u	1395	1264	0.29
16	A_u	1031	935	0.44
17	A_u	785	712	2.23
18	A_u	240	217	0.00
19	A_u	126	114	0.01
20	B_g	3205	2905	0.00
21	B_g	3151	2856	0.00
22	B_g	1613	1462	0.00
23	B_g	1438	1303	0.00
24	B_g	1313	1190	0.00
25	B_g	870	788	0.00
26	B_g	277	251	0.00
27	B_u	3213	2912	123.58
28	B_u	3152	2857	93.41
29	B_u	3145	2850	58.48
30	B_u	1629	1477	6.35
31	B_u	1607	1457	2.04
32	B_u	1537	1393	3.48
33	B_u	1437	1302	3.87
34	B_u	1085	983	0.42
35	B_u	1045	947	3.10
36	B_u	277	251	0.01

Unscaled Zero Point Vibrational Energy (zpe) 30547.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 27688.5 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
0.79368	0.12146	0.11409

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.419	0.637	0.000
C2	-0.419	-0.637	0.000
C3	-0.419	1.910	0.000
C4	0.419	-1.910	0.000
H5	1.072	0.636	0.868
H6	1.072	0.636	-0.868
H7	-1.072	-0.636	0.868
H8	-1.072	-0.636	-0.868
H9	0.205	2.795	0.000
H10	-0.205	-2.795	0.000
H11	-1.058	1.957	-0.875
H12	-1.058	1.957	0.875
H13	1.058	-1.957	-0.875
H14	1.058	-1.957	0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5260	1.5240	2.5475	1.0863	1.0863	2.1446	2.1446	2.1685	3.4891	2.1655	2.1655	2.8116	2.8116
C2	1.5260		2.5475	1.5240	2.1446	2.1446	1.0863	1.0863	3.4891	2.1685	2.8116	2.8116	2.1655	2.1655
C3	1.5240	2.5475		3.9110	2.1453	2.1453	2.7678	2.7678	1.0833	4.7102	1.0844	1.0844	4.2311	4.2311
C4	2.5475	1.5240	3.9110		2.7678	2.7678	2.1453	2.1453	4.7102	1.0833	4.2311	4.2311	1.0844	1.0844
H5	1.0863	2.1446	2.1453	2.7678		1.7365	2.4930	3.0381	2.4839	3.7626	3.0533	2.5066	3.1244	2.5928
H6	1.0863	2.1446	2.1453	2.7678	1.7365		3.0381	2.4930	2.4839	3.7626	2.5066	3.0533	2.5928	3.1244
H7	2.1446	1.0863	2.7678	2.1453	2.4930	3.0381		1.7365	3.7626	2.4839	3.1244	2.5928	3.0533	2.5066
H8	2.1446	1.0863	2.7678	2.1453	3.0381	2.4930	1.7365		3.7626	2.4839	2.5928	3.1244	2.5066	3.0533
H9	2.1685	3.4891	1.0833	4.7102	2.4839	2.4839	3.7626	3.7626		5.6056	1.7503	1.7503	4.9070	4.9070
H10	3.4891	2.1685	4.7102	1.0833	3.7626	3.7626	2.4839	2.4839	5.6056		4.9070	4.9070	1.7503	1.7503
H11	2.1655	2.8116	1.0844	4.2311	3.0533	2.5066	3.1244	2.5928	1.7503	4.9070		1.7503	4.4494	4.7813
H12	2.1655	2.8116	1.0844	4.2311	2.5066	3.0533	2.5928	3.1244	1.7503	4.9070	1.7503		4.7813	4.4494
H13	2.8116	2.1655	4.2311	1.0844	3.1244	2.5928	3.0533	2.5066	4.9070	1.7503	4.4494	4.7813		1.7503
H14	2.8116	2.1655	4.2311	1.0844	2.5928	3.1244	2.5066	3.0533	4.9070	1.7503	4.7813	4.4494	1.7503

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.280	C1	C2	H7	109.205
C1	C2	H8	109.205	C1	C3	H9	111.424
C1	C3	H11	111.117	C1	C3	H12	111.117
C2	C1	C3	113.280	C2	C1	H5	109.205
C2	C1	H6	109.205	C2	C4	H10	111.424
C2	C4	H13	111.117	C2	C4	H14	111.117
C3	C1	H5	109.392	C3	C1	H6	109.392
C4	C2	H7	109.392	C4	C2	H8	109.392
H5	C1	H6	106.115	H7	C2	H8	106.115
H9	C3	H11	107.695	H9	C3	H12	107.695
H10	C4	H13	107.695	H10	C4	H14	107.695
H11	C3	H12	107.615	H13	C4	H14	107.615

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.023
2	C	-0.023
3	C	-0.178
4	C	-0.178
5	H	0.025
6	H	0.025
7	H	0.025
8	H	0.025
9	H	0.059
10	H	0.059
11	H	0.046
12	H	0.046
13	H	0.046
14	H	0.046

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	-28.877	0.465	0.000
y	0.465	-29.413	0.000
z	0.000	0.000	-28.044

Traceless
	x	y	z
x	-0.149	0.465	0.000
y	0.465	-0.952	0.000
z	0.000	0.000	1.101

Polar
3z²-r²	2.201
x²-y²	0.535
xy	0.465
xz	0.000
yz	0.000

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

	x	y	z
x	6.887	-0.248	0.000
y	-0.248	8.138	0.000
z	0.000	0.000	6.584

<r²> (average value of r²) Å²

<r²>	118.634
(<r²>)^1/2	10.892

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-157.358283
Energy at 298.15K	-157.369209
HF Energy	-157.358283
Nuclear repulsion energy	132.740677

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	3227	2925	66.03
2	A	3208	2908	0.29
3	A	3173	2876	33.59
4	A	3156	2861	33.61
5	A	3142	2848	21.48
6	A	1628	1475	0.03
7	A	1623	1471	4.98
8	A	1606	1455	0.35
9	A	1537	1393	2.51
10	A	1505	1364	0.22
11	A	1419	1286	0.33
12	A	1298	1176	0.19
13	A	1150	1043	0.11
14	A	1069	969	0.31
15	A	887	804	0.16
16	A	842	764	0.89
17	A	344	312	0.01
18	A	277	251	0.02
19	A	118	107	0.00
20	B	3217	2916	89.15
21	B	3210	2910	132.20
22	B	3172	2875	38.47
23	B	3154	2858	28.61
24	B	3141	2847	29.93
25	B	1623	1471	10.02
26	B	1614	1463	5.36
27	B	1604	1454	0.71
28	B	1541	1397	5.31
29	B	1490	1350	3.14
30	B	1393	1262	0.35
31	B	1249	1132	1.76
32	B	1043	945	0.82
33	B	1019	923	1.52
34	B	805	729	2.34
35	B	462	418	0.13
36	B	229	207	0.02

Unscaled Zero Point Vibrational Energy (zpe) 30584.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 27722.1 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 HF/Def2TZVPP

A	B	C
0.45114	0.15711	0.13466

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.722	0.615
C2	-0.251	-0.722	0.615
C3	-0.251	1.568	-0.551
C4	0.251	-1.568	-0.551
H5	-0.054	1.193	1.544
H6	1.338	0.722	0.618
H7	0.054	-1.193	1.544
H8	-1.338	-0.722	0.618
H9	0.088	2.594	-0.457
H10	-0.088	-2.594	-0.457
H11	0.104	1.195	-1.504
H12	-1.336	1.581	-0.583
H13	-0.104	-1.195	-1.504
H14	1.336	-1.581	-0.583

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5292	1.5261	2.5704	1.0855	1.0867	2.1379	2.1472	2.1629	3.5011	2.1764	2.1663	2.8798	2.8138
C2	1.5292		2.5704	1.5261	2.1379	2.1472	1.0855	1.0867	3.5011	2.1629	2.8798	2.8138	2.1764	2.1663
C3	1.5261	2.5704		3.1767	2.1378	2.1469	3.4801	2.7916	1.0839	4.1661	1.0831	1.0851	2.9268	3.5268
C4	2.5704	1.5261	3.1767		3.4801	2.7916	2.1378	2.1469	4.1661	1.0839	2.9268	3.5268	1.0831	1.0851
H5	1.0855	2.1379	2.1378	3.4801		1.7374	2.3891	2.4845	2.4465	4.2832	3.0523	2.5137	3.8728	3.7624
H6	1.0867	2.1472	2.1469	2.7916	1.7374		2.4845	3.0404	2.4944	3.7655	2.5002	3.0546	3.2025	2.5973
H7	2.1379	1.0855	3.4801	2.1378	2.3891	2.4845		1.7374	4.2832	2.4465	3.8728	3.7624	3.0523	2.5137
H8	2.1472	1.0867	2.7916	2.1469	2.4845	3.0404	1.7374		3.7655	2.4944	3.2025	2.5973	2.5002	3.0546
H9	2.1629	3.5011	1.0839	4.1661	2.4465	2.4944	4.2832	3.7655		5.1900	1.7471	1.7515	3.9353	4.3590
H10	3.5011	2.1629	4.1661	1.0839	4.2832	3.7655	2.4465	2.4944	5.1900		3.9353	4.3590	1.7471	1.7515
H11	2.1764	2.8798	1.0831	2.9268	3.0523	2.5002	3.8728	3.2025	1.7471	3.9353		1.7517	2.3992	3.1739
H12	2.1663	2.8138	1.0851	3.5268	2.5137	3.0546	3.7624	2.5973	1.7515	4.3590	1.7517		3.1739	4.1396
H13	2.8798	2.1764	2.9268	1.0831	3.8728	3.2025	3.0523	2.5002	3.9353	1.7471	2.3992	3.1739		1.7517
H14	2.8138	2.1663	3.5268	1.0851	3.7624	2.5973	2.5137	3.0546	4.3590	1.7515	3.1739	4.1396	1.7517

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.548	C1	C2	H7	108.504
C1	C2	H8	109.166	C1	C3	H9	110.790
C1	C3	H11	111.930	C1	C3	H12	110.987
C2	C1	C3	114.548	C2	C1	H5	108.504
C2	C1	H6	109.166	C2	C4	H10	110.790
C2	C4	H13	111.930	C2	C4	H14	110.987
C3	C1	H5	108.706	C3	C1	H6	109.357
C4	C2	H7	108.706	C4	C2	H8	109.357
H5	C1	H6	106.230	H7	C2	H8	106.230
H9	C3	H11	107.460	H9	C3	H12	107.702
H10	C4	H13	107.460	H10	C4	H14	107.702
H11	C3	H12	107.787	H13	C4	H14	107.787

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.031
2	C	-0.031
3	C	-0.187
4	C	-0.187
5	H	0.039
6	H	0.023
7	H	0.039
8	H	0.023
9	H	0.060
10	H	0.060
11	H	0.049
12	H	0.047
13	H	0.049
14	H	0.047

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	0.101	0.101
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.369	0.096	0.000
y	0.096	-28.956	0.000
z	0.000	0.000	-28.814

Traceless
	x	y	z
x	0.517	0.096	0.000
y	0.096	-0.365	0.000
z	0.000	0.000	-0.152

Polar
3z²-r²	-0.304
x²-y²	0.587
xy	0.096
xz	0.000
yz	0.000

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

	x	y	z
x	6.676	-0.083	0.000
y	-0.083	7.781	0.000
z	0.000	0.000	6.981

<r²> (average value of r²) Å²

<r²>	107.020
(<r²>)^1/2	10.345

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)