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 MP3=FULL/TZVP

	hartrees
Energy at 0K	-615.952187
Energy at 298.15K	-615.959291
HF Energy	-615.085037
Nuclear repulsion energy	205.707379

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 MP3=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3021	6.51
2	A'	3190	2978	15.86
3	A'	3168	2958	19.42
4	A'	3138	2930	18.34
5	A'	3082	2878	26.82
6	A'	1789	1671	0.48
7	A'	1529	1428	10.91
8	A'	1513	1413	2.76
9	A'	1456	1360	3.62
10	A'	1384	1292	33.85
11	A'	1359	1269	4.81
12	A'	1335	1247	0.51
13	A'	1148	1072	0.09
14	A'	1074	1003	7.80
15	A'	938	876	7.00
16	A'	745	696	15.98
17	A'	601	561	3.22
18	A'	344	321	0.99
19	A'	180	168	0.65
20	A"	3190	2978	6.09
21	A"	3147	2938	19.68
22	A"	1499	1400	6.44
23	A"	1221	1140	3.74
24	A"	1084	1012	1.16
25	A"	985	920	35.47
26	A"	971	906	5.67
27	A"	705	659	0.07
28	A"	238	222	4.84
29	A"	197	184	1.01
30	A"	100	94	1.33

Unscaled Zero Point Vibrational Energy (zpe) 22272.0 cm^-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 20795.4 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 MP3=FULL/TZVP

A	B	C
0.35212	0.06029	0.05248

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

Geometric Data calculated at MP3=FULL/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	0.293	0.000
C2	0.000	1.015	0.000
C3	1.215	0.479	0.000
C4	2.481	1.283	0.000
Cl5	-1.186	-1.500	0.000
H6	-1.890	0.561	0.881
H7	-1.890	0.561	-0.881
H8	-0.110	2.095	0.000
H9	1.320	-0.597	0.000
H10	2.273	2.352	0.000
H11	3.085	1.052	0.878
H12	3.085	1.052	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4985	2.5350	3.9212	1.7974	1.0867	1.0867	2.1666	2.7802	4.1354	4.5493	4.5493
C2	1.4985		1.3272	2.4953	2.7800	2.1344	2.1344	1.0859	2.0836	2.6373	3.2081	3.2081
C3	2.5350	1.3272		1.4994	3.1114	3.2284	3.2284	2.0891	1.0821	2.1508	2.1443	2.1443
C4	3.9212	2.4953	1.4994		4.6030	4.5170	4.5170	2.7152	2.2095	1.0892	1.0908	1.0908
Cl5	1.7974	2.7800	3.1114	4.6030		2.3488	2.3488	3.7522	2.6637	5.1768	5.0523	5.0523
H6	1.0867	2.1344	3.2284	4.5170	2.3488		1.7628	2.5099	3.5247	4.6171	4.9996	5.3002
H7	1.0867	2.1344	3.2284	4.5170	2.3488	1.7628		2.5099	3.5247	4.6171	5.3002	4.9996
H8	2.1666	1.0859	2.0891	2.7152	3.7522	2.5099	2.5099		3.0487	2.3970	3.4742	3.4742
H9	2.7802	2.0836	1.0821	2.2095	2.6637	3.5247	3.5247	3.0487		3.0994	2.5703	2.5703
H10	4.1354	2.6373	2.1508	1.0892	5.1768	4.6171	4.6171	2.3970	3.0994		1.7666	1.7666
H11	4.5493	3.2081	2.1443	1.0908	5.0523	4.9996	5.3002	3.4742	2.5703	1.7666		1.7561
H12	4.5493	3.2081	2.1443	1.0908	5.0523	5.3002	4.9996	3.4742	2.5703	1.7666	1.7561

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	127.451	C1	C2	H8	112.957
C2	C1	Cl5	114.711	C2	C1	H6	110.285
C2	C1	H7	110.285	C2	C3	C4	123.840
C2	C3	H9	119.372	C3	C2	H8	119.592
C3	C4	H10	111.391	C3	C4	H11	110.771
C3	C4	H12	110.771	C4	C3	H9	116.787
Cl5	C1	H6	106.439	Cl5	C1	H7	106.439
H6	C1	H7	108.411	H10	C4	H11	108.271
H10	C4	H12	108.271	H11	C4	H12	107.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP3=FULL/TZVP

	hartrees
Energy at 0K	-615.954583
Energy at 298.15K	-615.961693
HF Energy	-615.087771
Nuclear repulsion energy	201.650711

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 MP3=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3011	17.61
2	A	3211	2998	2.94
3	A	3197	2985	21.21
4	A	3171	2961	10.30
5	A	3153	2944	16.29
6	A	3148	2939	18.41
7	A	3084	2879	24.09
8	A	1779	1661	6.28
9	A	1528	1427	11.52
10	A	1509	1409	2.74
11	A	1500	1400	7.42
12	A	1455	1359	2.33
13	A	1387	1295	17.62
14	A	1362	1272	2.06
15	A	1337	1249	28.62
16	A	1242	1160	1.56
17	A	1156	1079	0.61
18	A	1120	1046	1.84
19	A	1086	1014	1.94
20	A	991	926	39.93
21	A	976	912	8.24
22	A	905	845	2.27
23	A	802	748	23.75
24	A	722	674	28.06
25	A	504	471	1.46
26	A	364	339	1.96
27	A	282	263	1.88
28	A	204	191	1.07
29	A	160	149	1.68
30	A	89	83	0.47

Unscaled Zero Point Vibrational Energy (zpe) 22323.5 cm^-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 20843.4 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 MP3=FULL/TZVP

A	B	C
0.48796	0.04936	0.04755

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

Geometric Data calculated at MP3=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	0.831	0.106
C2	0.518	0.182	0.451
C3	1.591	0.236	-0.333
C4	2.914	-0.387	-0.007
Cl5	-2.089	-0.402	-0.100
H6	-1.117	1.495	0.893
H7	-0.706	1.379	-0.828
H8	0.555	-0.343	1.398
H9	1.522	0.761	-1.281
H10	2.881	-0.896	0.955
H11	3.197	-1.113	-0.770
H12	3.701	0.368	0.031

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4888	2.4800	3.8876	1.8125	1.0852	1.0848	2.1960	2.6850	4.1326	4.5092	4.5016
C2	1.4888		1.3297	2.5044	2.7284	2.1430	2.1375	1.0836	2.0836	2.6453	3.2162	3.2152
C3	2.4800	1.3297		1.4982	3.7423	3.2279	2.6134	2.0988	1.0854	2.1458	2.1427	2.1448
C4	3.8876	2.5044	1.4982		5.0038	4.5384	4.1110	2.7457	2.2084	1.0888	1.0907	1.0908
Cl5	1.8125	2.7284	3.7423	5.0038		2.3521	2.3693	3.0396	3.9730	5.1044	5.3756	5.8421
H6	1.0852	2.1430	3.2279	4.5384	2.3521		1.7732	2.5357	3.4969	4.6584	5.3081	5.0220
H7	1.0848	2.1375	2.6134	4.1110	2.3693	1.7732		3.0844	2.3567	4.6070	4.6316	4.6027
H8	2.1960	1.0836	2.0988	2.7457	3.0396	2.5357	3.0844		3.0544	2.4311	3.5031	3.5026
H9	2.6850	2.0836	1.0854	2.2084	3.9730	3.4969	2.3567	3.0544		3.0967	2.5645	2.5734
H10	4.1326	2.6453	2.1458	1.0888	5.1044	4.6584	4.6070	2.4311	3.0967		1.7669	1.7672
H11	4.5092	3.2162	2.1427	1.0907	5.3756	5.3081	4.6316	3.5031	2.5645	1.7669		1.7570
H12	4.5016	3.2152	2.1448	1.0908	5.8421	5.0220	4.6027	3.5026	2.5734	1.7672	1.7570

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	123.156	C1	C2	H8	116.340
C2	C1	Cl5	111.091	C2	C1	H6	111.759
C2	C1	H7	111.344	C2	C3	C4	124.542
C2	C3	H9	118.898	C3	C2	H8	120.502
C3	C4	H10	111.096	C3	C4	H11	110.729
C3	C4	H12	110.900	C4	C3	H9	116.559
Cl5	C1	H6	105.769	Cl5	C1	H7	107.026
H6	C1	H7	109.600	H10	C4	H11	108.328
H10	C4	H12	108.352	H11	C4	H12	107.304

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/TZVP

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: MP3=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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