CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-616.824124
Energy at 298.15K	-616.831227
HF Energy	-616.824124
Nuclear repulsion energy	206.216470

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3058	10.41
2	A'	3145	3014	21.13
3	A'	3137	3007	18.66
4	A'	3093	2965	21.59
5	A'	3051	2925	31.18
6	A'	1784	1710	0.92
7	A'	1512	1449	14.91
8	A'	1488	1426	3.27
9	A'	1429	1370	4.73
10	A'	1351	1295	17.60
11	A'	1340	1285	19.61
12	A'	1316	1261	1.94
13	A'	1139	1092	0.23
14	A'	1063	1019	11.79
15	A'	925	887	10.90
16	A'	727	696	24.23
17	A'	592	567	5.04
18	A'	337	323	1.16
19	A'	173	166	0.75
20	A"	3139	3009	8.18
21	A"	3107	2978	22.95
22	A"	1499	1437	9.37
23	A"	1222	1172	4.48
24	A"	1074	1030	0.50
25	A"	997	956	44.17
26	A"	958	919	0.01
27	A"	732	702	0.45
28	A"	242	232	5.37
29	A"	206	197	1.94
30	A"	118	113	1.44

Unscaled Zero Point Vibrational Energy (zpe) 22041.9 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 21129.3 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 B1B95/6-311G*

A	B	C
0.35413	0.06059	0.05274

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.308	0.296	0.000
C2	0.000	1.009	0.000
C3	1.214	0.480	0.000
C4	2.479	1.268	0.000
Cl5	-1.188	-1.491	0.000
H6	-1.894	0.560	0.880
H7	-1.894	0.560	-0.880
H8	-0.111	2.093	0.000
H9	1.314	-0.601	0.000
H10	2.291	2.342	0.000
H11	3.089	1.032	0.876
H12	3.089	1.032	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4897	2.5286	3.9097	1.7901	1.0896	1.0896	2.1588	2.7704	4.1396	4.5425	4.5425
C2	1.4897		1.3245	2.4927	2.7678	2.1360	2.1360	1.0890	2.0780	2.6503	3.2103	3.2103
C3	2.5286	1.3245		1.4904	3.1074	3.2312	3.2312	2.0872	1.0855	2.1506	2.1409	2.1409
C4	3.9097	2.4927	1.4904		4.5893	4.5166	4.5166	2.7184	2.2027	1.0900	1.0927	1.0927
Cl5	1.7901	2.7678	3.1074	4.5893		2.3399	2.3399	3.7414	2.6555	5.1760	5.0417	5.0417
H6	1.0896	2.1360	3.2312	4.5166	2.3399		1.7592	2.5102	3.5227	4.6326	5.0046	5.3035
H7	1.0896	2.1360	3.2312	4.5166	2.3399	1.7592		2.5102	3.5227	4.6326	5.3035	5.0046
H8	2.1588	1.0890	2.0872	2.7184	3.7414	2.5102	2.5102		3.0470	2.4149	3.4828	3.4828
H9	2.7704	2.0780	1.0855	2.2027	2.6555	3.5227	3.5227	3.0470		3.1007	2.5654	2.5654
H10	4.1396	2.6503	2.1506	1.0900	5.1760	4.6326	4.6326	2.4149	3.1007		1.7663	1.7663
H11	4.5425	3.2103	2.1409	1.0927	5.0417	5.0046	5.3035	3.4828	2.5654	1.7663		1.7512
H12	4.5425	3.2103	2.1409	1.0927	5.0417	5.3035	5.0046	3.4828	2.5654	1.7663	1.7512

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.833	C1	C2	H8	112.766
C2	C1	Cl5	114.803	C2	C1	H6	110.863
C2	C1	H7	110.863	C2	C3	C4	124.533
C2	C3	H9	118.803	C3	C2	H8	119.401
C3	C4	H10	111.970	C3	C4	H11	111.023
C3	C4	H12	111.023	C4	C3	H9	116.664
Cl5	C1	H6	106.130	Cl5	C1	H7	106.130
H6	C1	H7	107.660	H10	C4	H11	108.043
H10	C4	H12	108.043	H11	C4	H12	106.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.524
2	C	-0.204
3	C	-0.168
4	C	-0.682
5	Cl	-0.099
6	H	0.274
7	H	0.274
8	H	0.207
9	H	0.236
10	H	0.222
11	H	0.232
12	H	0.232

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

	x	y	z	Total
	0.389	2.051	0.000	2.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.824	-2.765	0.000
y	-2.765	-38.739	0.000
z	0.000	0.000	-39.728

Traceless
	x	y	z
x	3.410	-2.765	0.000
y	-2.765	-0.963	0.000
z	0.000	0.000	-2.447

Polar
3z²-r²	-4.893
x²-y²	2.915
xy	-2.765
xz	0.000
yz	0.000

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

	x	y	z
x	10.265	0.489	0.000
y	0.489	8.891	0.000
z	0.000	0.000	5.191

<r²> (average value of r²) Å²

<r²>	208.518
(<r²>)^1/2	14.440

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-616.826181
Energy at 298.15K	-616.833234
HF Energy	-616.826181
Nuclear repulsion energy	201.912908

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3052	22.33
2	A	3168	3037	4.37
3	A	3155	3025	34.26
4	A	3138	3008	2.52
5	A	3114	2985	20.50
6	A	3107	2978	20.47
7	A	3052	2925	26.60
8	A	1766	1693	15.02
9	A	1510	1447	17.66
10	A	1498	1436	10.11
11	A	1494	1432	4.57
12	A	1427	1368	3.52
13	A	1354	1298	8.34
14	A	1344	1288	0.96
15	A	1299	1245	40.37
16	A	1222	1171	3.35
17	A	1139	1092	1.01
18	A	1117	1071	2.53
19	A	1073	1028	0.63
20	A	1004	962	40.94
21	A	960	920	12.92
22	A	898	861	2.75
23	A	806	773	14.84
24	A	693	664	67.43
25	A	494	473	1.70
26	A	354	339	4.24
27	A	277	266	2.26
28	A	213	205	1.03
29	A	158	152	2.68
30	A	90	86	0.39

Unscaled Zero Point Vibrational Energy (zpe) 22054.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 21141.2 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 B1B95/6-311G*

A	B	C
0.49030	0.04947	0.04768

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	0.829	0.095
C2	0.518	0.195	0.453
C3	1.588	0.222	-0.332
C4	2.908	-0.382	-0.004
Cl5	-2.087	-0.402	-0.096
H6	-1.129	1.504	0.869
H7	-0.713	1.364	-0.849
H8	0.558	-0.309	1.414
H9	1.513	0.722	-1.296
H10	2.900	-0.865	0.973
H11	3.192	-1.129	-0.749
H12	3.699	0.372	-0.003

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4801	2.4732	3.8748	1.8126	1.0876	1.0866	2.1911	2.6760	4.1374	4.4998	4.4941
C2	1.4801		1.3279	2.5013	2.7281	2.1444	2.1392	1.0863	2.0801	2.6590	3.2167	3.2186
C3	2.4732	1.3279		1.4886	3.7357	3.2357	2.6203	2.0966	1.0884	2.1464	2.1378	2.1413
C4	3.8748	2.5013	1.4886		4.9965	4.5408	4.1082	2.7464	2.1996	1.0895	1.0927	1.0927
Cl5	1.8126	2.7281	3.7357	4.9965		2.3416	2.3614	3.0470	3.9578	5.1216	5.3685	5.8384
H6	1.0876	2.1444	3.2357	4.5408	2.3416		1.7734	2.5353	3.5039	4.6750	5.3121	5.0348
H7	1.0866	2.1392	2.6203	4.1082	2.3614	1.7734		3.0880	2.3589	4.6198	4.6335	4.6002
H8	2.1911	1.0863	2.0966	2.7464	3.0470	2.5353	3.0880		3.0532	2.4479	3.5060	3.5131
H9	2.6760	2.0801	1.0884	2.1996	3.9578	3.5039	2.3589	3.0532		3.0973	2.5583	2.5638
H10	4.1374	2.6590	2.1464	1.0895	5.1216	4.6750	4.6198	2.4479	3.0973		1.7666	1.7669
H11	4.4998	3.2167	2.1378	1.0927	5.3685	5.3121	4.6335	3.5060	2.5583	1.7666		1.7515
H12	4.4941	3.2186	2.1413	1.0927	5.8384	5.0348	4.6002	3.5131	2.5638	1.7669	1.7515

picture of 2-Butene, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.373	C1	C2	H8	116.403
C2	C1	Cl5	111.496	C2	C1	H6	112.363
C2	C1	H7	111.992	C2	C3	C4	125.170
C2	C3	H9	118.491	C3	C2	H8	120.224
C3	C4	H10	111.790	C3	C4	H11	110.894
C3	C4	H12	111.176	C4	C3	H9	116.339
Cl5	C1	H6	104.912	Cl5	C1	H7	106.368
H6	C1	H7	109.306	H10	C4	H11	108.107
H10	C4	H12	108.128	H11	C4	H12	106.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.566
2	C	-0.155
3	C	-0.166
4	C	-0.683
5	Cl	-0.096
6	H	0.277
7	H	0.272
8	H	0.217
9	H	0.205
10	H	0.229
11	H	0.236
12	H	0.232

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

	x	y	z	Total
	2.349	1.264	0.124	2.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.094	-2.110	-1.039
y	-2.110	-38.164	-0.872
z	-1.039	-0.872	-37.268

Traceless
	x	y	z
x	-2.378	-2.110	-1.039
y	-2.110	0.517	-0.872
z	-1.039	-0.872	1.861

Polar
3z²-r²	3.721
x²-y²	-1.930
xy	-2.110
xz	-1.039
yz	-0.872

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

	x	y	z
x	12.079	0.351	-0.777
y	0.351	6.521	-0.265
z	-0.777	-0.265	6.619

<r²> (average value of r²) Å²

<r²>	229.780
(<r²>)^1/2	15.158

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)