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 MP2/3-21G*

	hartrees
Energy at 0K	-612.559496
Energy at 298.15K	-612.566590
HF Energy	-612.064629
Nuclear repulsion energy	204.024459

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3046	5.72
2	A'	3156	3002	12.56
3	A'	3149	2995	11.91
4	A'	3121	2969	10.66
5	A'	3075	2925	17.29
6	A'	1726	1642	0.61
7	A'	1598	1520	10.07
8	A'	1573	1496	4.15
9	A'	1495	1422	3.40
10	A'	1400	1332	12.28
11	A'	1388	1320	3.66
12	A'	1337	1272	6.06
13	A'	1144	1088	3.91
14	A'	1039	989	5.65
15	A'	930	885	8.95
16	A'	708	673	16.65
17	A'	584	556	6.15
18	A'	345	328	0.79
19	A'	183	174	1.00
20	A"	3172	3017	4.71
21	A"	3138	2986	17.18
22	A"	1586	1508	6.66
23	A"	1262	1201	1.14
24	A"	1135	1080	0.05
25	A"	1022	972	45.04
26	A"	997	949	0.23
27	A"	747	711	0.35
28	A"	239	227	6.25
29	A"	191	182	0.70
30	A"	101	96	1.65

Unscaled Zero Point Vibrational Energy (zpe) 22371.4 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 21281.9 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 MP2/3-21G*

A	B	C
0.33912	0.05986	0.05187

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.337	0.316	0.000
C2	0.000	1.032	0.000
C3	1.216	0.470	0.000
C4	2.515	1.259	0.000
Cl5	-1.193	-1.499	0.000
H6	-1.916	0.574	0.890
H7	-1.916	0.574	-0.890
H8	-0.098	2.119	0.000
H9	1.303	-0.614	0.000
H10	2.313	2.336	0.000
H11	3.114	1.018	0.886
H12	3.114	1.018	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5166	2.5572	3.9651	1.8209	1.0928	1.0928	2.1882	2.7987	4.1715	4.5918	4.5918
C2	1.5166		1.3397	2.5248	2.7986	2.1619	2.1619	1.0915	2.0997	2.6551	3.2374	3.2374
C3	2.5572	1.3397		1.5197	3.1113	3.2576	3.2576	2.1086	1.0876	2.1649	2.1651	2.1651
C4	3.9651	2.5248	1.5197		4.6211	4.5709	4.5709	2.7502	2.2309	1.0959	1.0964	1.0964
Cl5	1.8209	2.7986	3.1113	4.6211		2.3690	2.3690	3.7809	2.6482	5.1964	5.0665	5.0665
H6	1.0928	2.1619	3.2576	4.5709	2.3690		1.7800	2.5472	3.5448	4.6672	5.0495	5.3527
H7	1.0928	2.1619	3.2576	4.5709	2.3690	1.7800		2.5472	3.5448	4.6672	5.3527	5.0495
H8	2.1882	1.0915	2.1086	2.7502	3.7809	2.5472	2.5472		3.0715	2.4202	3.5088	3.5088
H9	2.7987	2.0997	1.0876	2.2309	2.6482	3.5448	3.5448	3.0715		3.1185	2.5938	2.5938
H10	4.1715	2.6551	2.1649	1.0959	5.1964	4.6672	4.6672	2.4202	3.1185		1.7789	1.7789
H11	4.5918	3.2374	2.1651	1.0964	5.0665	5.0495	5.3527	3.5088	2.5938	1.7789		1.7720
H12	4.5918	3.2374	2.1651	1.0964	5.0665	5.3527	5.0495	3.5088	2.5938	1.7789	1.7720

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	126.985	C1	C2	H8	113.060
C2	C1	Cl5	113.663	C2	C1	H6	110.847
C2	C1	H7	110.847	C2	C3	C4	123.890
C2	C3	H9	119.420	C3	C2	H8	119.955
C3	C4	H10	110.679	C3	C4	H11	110.660
C3	C4	H12	110.660	C4	C3	H9	116.690
Cl5	C1	H6	106.082	Cl5	C1	H7	106.082
H6	C1	H7	109.057	H10	C4	H11	108.468
H10	C4	H12	108.468	H11	C4	H12	107.811

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-612.560988
Energy at 298.15K	-612.568049
HF Energy	-612.066825
Nuclear repulsion energy	199.616757

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3043	9.97
2	A	3182	3027	6.00
3	A	3165	3011	20.69
4	A	3148	2995	3.08
5	A	3139	2986	15.65
6	A	3131	2978	11.02
7	A	3076	2927	14.65
8	A	1712	1628	3.73
9	A	1595	1517	9.63
10	A	1585	1507	7.78
11	A	1569	1493	5.77
12	A	1495	1422	4.44
13	A	1407	1339	2.77
14	A	1385	1317	0.06
15	A	1351	1285	32.80
16	A	1255	1194	2.10
17	A	1159	1102	1.12
18	A	1133	1078	0.06
19	A	1063	1012	5.55
20	A	1023	973	40.90
21	A	993	944	7.53
22	A	901	857	1.52
23	A	810	771	9.49
24	A	682	648	53.23
25	A	505	480	1.99
26	A	360	343	2.63
27	A	284	270	2.24
28	A	197	187	1.34
29	A	158	150	1.73
30	A	83	79	0.49

Unscaled Zero Point Vibrational Energy (zpe) 22371.2 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 21281.7 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 MP2/3-21G*

A	B	C
0.47331	0.04846	0.04662

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.785	0.849	0.106
C2	0.523	0.192	0.454
C3	1.607	0.242	-0.338
C4	2.943	-0.396	-0.004
Cl5	-2.107	-0.410	-0.100
H6	-1.136	1.516	0.894
H7	-0.719	1.391	-0.840
H8	0.554	-0.342	1.402
H9	1.549	0.770	-1.292
H10	2.892	-0.905	0.965
H11	3.221	-1.131	-0.769
H12	3.736	0.360	0.041

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5047	2.5071	3.9321	1.8376	1.0909	1.0919	2.2119	2.7211	4.1635	4.5536	4.5478
C2	1.5047		1.3432	2.5321	2.7546	2.1679	2.1572	1.0889	2.1052	2.6600	3.2441	3.2437
C3	2.5071	1.3432		1.5184	3.7784	3.2655	2.6417	2.1164	1.0910	2.1602	2.1629	2.1660
C4	3.9321	2.5321	1.5184		5.0513	4.5936	4.1596	2.7727	2.2276	1.0955	1.0965	1.0965
Cl5	1.8376	2.7546	3.7784	5.0513		2.3755	2.3914	3.0567	4.0221	5.1352	5.4185	5.8955
H6	1.0909	2.1679	3.2655	4.5936	2.3755		1.7883	2.5625	3.5415	4.6999	5.3626	5.0794
H7	1.0919	2.1572	2.6417	4.1596	2.3914	1.7883		3.1065	2.3939	4.6439	4.6786	4.6567
H8	2.2119	1.0889	2.1164	2.7727	3.0567	2.5625	3.1065		3.0792	2.4441	3.5284	3.5313
H9	2.7211	2.1052	1.0910	2.2276	4.0221	3.5415	2.3939	3.0792		3.1146	2.5853	2.5939
H10	4.1635	2.6600	2.1602	1.0955	5.1352	4.6999	4.6439	2.4441	3.1146		1.7790	1.7793
H11	4.5536	3.2441	2.1629	1.0965	5.4185	5.3626	4.6786	3.5284	2.5853	1.7790		1.7728
H12	4.5478	3.2437	2.1660	1.0965	5.8955	5.0794	4.6567	3.5313	2.5939	1.7793	1.7728

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	123.266	C1	C2	H8	116.127
C2	C1	Cl5	110.614	C2	C1	H6	112.301
C2	C1	H7	111.369	C2	C3	C4	124.359
C2	C3	H9	119.371	C3	C2	H8	120.608
C3	C4	H10	110.424	C3	C4	H11	110.581
C3	C4	H12	110.823	C4	C3	H9	116.270
Cl5	C1	H6	105.574	Cl5	C1	H7	106.657
H6	C1	H7	110.022	H10	C4	H11	108.506
H10	C4	H12	108.538	H11	C4	H12	107.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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