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 PBEPBE/6-311G**

	hartrees
Energy at 0K	-616.462073
Energy at 298.15K	-616.469035
HF Energy	-616.462073
Nuclear repulsion energy	204.353122

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3055	10.01
2	A'	3045	3017	14.96
3	A'	3041	3013	15.10
4	A'	2988	2961	20.21
5	A'	2956	2930	28.23
6	A'	1702	1686	0.77
7	A'	1443	1430	14.26
8	A'	1417	1404	2.94
9	A'	1363	1351	3.70
10	A'	1291	1279	3.21
11	A'	1278	1266	31.10
12	A'	1254	1243	4.55
13	A'	1097	1087	0.55
14	A'	1024	1014	13.03
15	A'	889	881	12.61
16	A'	692	685	23.06
17	A'	569	564	6.13
18	A'	326	323	1.25
19	A'	164	163	0.73
20	A"	3029	3002	6.38
21	A"	3007	2980	18.37
22	A"	1430	1417	8.58
23	A"	1157	1147	4.00
24	A"	1027	1017	0.12
25	A"	954	945	40.62
26	A"	912	904	0.23
27	A"	703	697	0.57
28	A"	236	234	4.60
29	A"	203	201	2.69
30	A"	116	115	1.29

Unscaled Zero Point Vibrational Energy (zpe) 21197.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 21004.9 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 PBEPBE/6-311G**

A	B	C
0.34664	0.05957	0.05182

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	0.305	0.000
C2	0.000	1.021	0.000
C3	1.226	0.486	0.000
C4	2.502	1.273	0.000
Cl5	-1.201	-1.504	0.000
H6	-1.909	0.568	0.889
H7	-1.909	0.568	-0.889
H8	-0.112	2.114	0.000
H9	1.318	-0.606	0.000
H10	2.316	2.357	0.000
H11	3.117	1.030	0.883
H12	3.117	1.030	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4976	2.5480	3.9377	1.8124	1.1008	1.1008	2.1726	2.7866	4.1709	4.5770	4.5770
C2	1.4976		1.3378	2.5142	2.7956	2.1539	2.1539	1.0990	2.0938	2.6736	3.2394	3.2394
C3	2.5480	1.3378		1.4987	3.1381	3.2595	3.2595	2.1077	1.0957	2.1656	2.1564	2.1564
C4	3.9377	2.5142	1.4987		4.6278	4.5539	4.5539	2.7458	2.2206	1.1003	1.1034	1.1034
Cl5	1.8124	2.7956	3.1381	4.6278		2.3627	2.3627	3.7780	2.6740	5.2223	5.0832	5.0832
H6	1.1008	2.1539	3.2595	4.5539	2.3627		1.7785	2.5316	3.5468	4.6731	5.0465	5.3487
H7	1.1008	2.1539	3.2595	4.5539	2.3627	1.7785		2.5316	3.5468	4.6731	5.3487	5.0465
H8	2.1726	1.0990	2.1077	2.7458	3.7780	2.5316	2.5316		3.0732	2.4400	3.5187	3.5187
H9	2.7866	2.0938	1.0957	2.2206	2.6740	3.5468	3.5468	3.0732		3.1268	2.5868	2.5868
H10	4.1709	2.6736	2.1656	1.1003	5.2223	4.6731	4.6731	2.4400	3.1268		1.7843	1.7843
H11	4.5770	3.2394	2.1564	1.1034	5.0832	5.0465	5.3487	3.5187	2.5868	1.7843		1.7664
H12	4.5770	3.2394	2.1564	1.1034	5.0832	5.3487	5.0465	3.5187	2.5868	1.7843	1.7664

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	127.870	C1	C2	H8	112.692
C2	C1	Cl5	114.928	C2	C1	H6	111.059
C2	C1	H7	111.059	C2	C3	C4	124.743
C2	C3	H9	118.387	C3	C2	H8	119.438
C3	C4	H10	111.951	C3	C4	H11	111.023
C3	C4	H12	111.023	C4	C3	H9	116.870
Cl5	C1	H6	105.797	Cl5	C1	H7	105.797
H6	C1	H7	107.771	H10	C4	H11	108.136
H10	C4	H12	108.136	H11	C4	H12	106.346

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.302
2	C	-0.134
3	C	-0.126
4	C	-0.325
5	Cl	-0.113
6	H	0.187
7	H	0.187
8	H	0.109
9	H	0.130
10	H	0.118
11	H	0.135
12	H	0.135

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

	x	y	z	Total
	0.406	2.023	0.000	2.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.975	-2.624	0.000
y	-2.624	-39.040	0.000
z	0.000	0.000	-39.959

Traceless
	x	y	z
x	3.524	-2.624	0.000
y	-2.624	-1.073	0.000
z	0.000	0.000	-2.451

Polar
3z²-r²	-4.902
x²-y²	3.064
xy	-2.624
xz	0.000
yz	0.000

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

	x	y	z
x	10.934	0.662	0.000
y	0.662	9.393	0.000
z	0.000	0.000	5.433

<r²> (average value of r²) Å²

<r²>	211.910
(<r²>)^1/2	14.557

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-616.464713
Energy at 298.15K	-616.471618
HF Energy	-616.464713
Nuclear repulsion energy	199.986349

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3057	19.09
2	A	3069	3041	4.94
3	A	3059	3031	27.33
4	A	3042	3014	1.28
5	A	3016	2989	17.14
6	A	3007	2980	15.41
7	A	2957	2930	21.91
8	A	1681	1666	19.81
9	A	1440	1427	18.03
10	A	1428	1415	2.45
11	A	1427	1414	11.59
12	A	1360	1347	3.51
13	A	1296	1284	2.87
14	A	1288	1276	1.36
15	A	1233	1222	38.46
16	A	1167	1157	5.17
17	A	1089	1079	0.93
18	A	1081	1071	2.70
19	A	1024	1014	0.48
20	A	963	954	36.86
21	A	923	914	15.72
22	A	862	854	4.01
23	A	775	768	10.88
24	A	642	636	77.93
25	A	482	478	1.64
26	A	339	336	6.58
27	A	270	267	2.11
28	A	207	205	1.48
29	A	152	151	2.75
30	A	88	87	0.35

Unscaled Zero Point Vibrational Energy (zpe) 21224.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 21031.8 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 PBEPBE/6-311G**

A	B	C
0.47358	0.04872	0.04694

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.849	0.065
C2	0.525	0.234	0.458
C3	1.598	0.197	-0.348
C4	2.928	-0.388	0.010
Cl5	-2.104	-0.414	-0.082
H6	-1.148	1.555	0.816
H7	-0.715	1.342	-0.913
H8	0.577	-0.201	1.462
H9	1.508	0.628	-1.354
H10	2.931	-0.802	1.028
H11	3.204	-1.194	-0.692
H12	3.727	0.370	-0.058

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4856	2.4899	3.8993	1.8435	1.0979	1.0971	2.2060	2.6929	4.1652	4.5315	4.5241
C2	1.4856		1.3423	2.5225	2.7612	2.1611	2.1545	1.0961	2.0988	2.6815	3.2464	3.2466
C3	2.4899	1.3423		1.4966	3.7612	3.2770	2.6413	2.1161	1.0982	2.1613	2.1522	2.1564
C4	3.8993	2.5225	1.4966		5.0330	4.5868	4.1366	2.7700	2.2154	1.0997	1.1034	1.1034
Cl5	1.8435	2.7612	3.7612	5.0330		2.3660	2.3888	3.1011	3.9690	5.1709	5.3995	5.8840
H6	1.0979	2.1611	3.2770	4.5868	2.3660		1.7956	2.5448	3.5533	4.7160	5.3637	5.0931
H7	1.0971	2.1545	2.6413	4.1366	2.3888	1.7956		3.1130	2.3758	4.6538	4.6726	4.6267
H8	2.2060	1.0961	2.1161	2.7700	3.1011	2.5448	3.1130		3.0801	2.4684	3.5393	3.5445
H9	2.6929	2.0988	1.0982	2.2154	3.9690	3.5533	2.3758	3.0801		3.1220	2.5755	2.5830
H10	4.1652	2.6815	2.1613	1.0997	5.1709	4.7160	4.6538	2.4684	3.1220		1.7851	1.7853
H11	4.5315	3.2464	2.1522	1.1034	5.3995	5.3637	4.6726	3.5393	2.5755	1.7851		1.7663
H12	4.5241	3.2466	2.1564	1.1034	5.8840	5.0931	4.6267	3.5445	2.5830	1.7853	1.7663

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	123.323	C1	C2	H8	116.595
C2	C1	Cl5	111.623	C2	C1	H6	112.682
C2	C1	H7	112.191	C2	C3	C4	125.299
C2	C3	H9	118.288	C3	C2	H8	120.082
C3	C4	H10	111.795	C3	C4	H11	110.836
C3	C4	H12	111.168	C4	C3	H9	116.412
Cl5	C1	H6	104.217	Cl5	C1	H7	105.841
H6	C1	H7	109.784	H10	C4	H11	108.243
H10	C4	H12	108.257	H11	C4	H12	106.330

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.347
2	C	-0.085
3	C	-0.127
4	C	-0.323
5	Cl	-0.113
6	H	0.192
7	H	0.180
8	H	0.115
9	H	0.107
10	H	0.126
11	H	0.139
12	H	0.136

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

	x	y	z	Total
	2.451	1.231	0.069	2.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.068	-2.233	-0.922
y	-2.233	-38.538	-0.683
z	-0.922	-0.683	-37.531

Traceless
	x	y	z
x	-2.033	-2.233	-0.922
y	-2.233	0.261	-0.683
z	-0.922	-0.683	1.772

Polar
3z²-r²	3.544
x²-y²	-1.530
xy	-2.233
xz	-0.922
yz	-0.683

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

	x	y	z
x	13.107	0.239	-0.738
y	0.239	6.809	-0.239
z	-0.738	-0.239	6.994

<r²> (average value of r²) Å²

<r²>	233.289
(<r²>)^1/2	15.274

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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