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/cc-pVDZ

	hartrees
Energy at 0K	-615.732357
Energy at 298.15K	-615.739449
HF Energy	-615.042100
Nuclear repulsion energy	204.818428

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3069	5.49
2	A'	3182	3031	18.98
3	A'	3178	3027	6.52
4	A'	3106	2958	20.61
5	A'	3075	2929	25.85
6	A'	1750	1667	0.21
7	A'	1489	1419	10.49
8	A'	1472	1402	1.61
9	A'	1411	1344	2.52
10	A'	1330	1267	27.21
11	A'	1318	1255	7.38
12	A'	1296	1234	0.30
13	A'	1140	1085	0.24
14	A'	1066	1015	9.95
15	A'	925	881	8.34
16	A'	747	711	15.51
17	A'	592	563	2.38
18	A'	337	321	0.80
19	A'	177	169	0.68
20	A"	3165	3015	5.77
21	A"	3160	3010	15.68
22	A"	1477	1407	6.15
23	A"	1205	1148	2.31
24	A"	1061	1010	0.45
25	A"	994	947	30.91
26	A"	952	907	0.03
27	A"	717	683	0.21
28	A"	238	227	3.89
29	A"	203	193	1.84
30	A"	110	105	1.28

Unscaled Zero Point Vibrational Energy (zpe) 22045.7 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 20998.6 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/cc-pVDZ

A	B	C
0.34671	0.06011	0.05224

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	0.303	0.000
C2	0.000	1.019	0.000
C3	1.227	0.463	0.000
C4	2.505	1.254	0.000
Cl5	-1.200	-1.485	0.000
H6	-1.911	0.579	0.890
H7	-1.911	0.579	-0.890
H8	-0.094	2.115	0.000
H9	1.309	-0.630	0.000
H10	2.309	2.339	0.000
H11	3.117	1.013	0.887
H12	3.117	1.013	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5042	2.5541	3.9444	1.7917	1.1026	1.1026	2.1899	2.7922	4.1636	4.5826	4.5826
C2	1.5042		1.3468	2.5164	2.7766	2.1540	2.1540	1.1002	2.1060	2.6596	3.2407	3.2407
C3	2.5541	1.3468		1.5038	3.1113	3.2638	3.2638	2.1153	1.0965	2.1657	2.1593	2.1593
C4	3.9444	2.5164	1.5038		4.6075	4.5559	4.5559	2.7385	2.2321	1.1021	1.1040	1.1040
Cl5	1.7917	2.7766	3.1113	4.6075		2.3576	2.3576	3.7662	2.6503	5.1895	5.0653	5.0653
H6	1.1026	2.1540	3.2638	4.5559	2.3576		1.7806	2.5408	3.5534	4.6585	5.0469	5.3507
H7	1.1026	2.1540	3.2638	4.5559	2.3576	1.7806		2.5408	3.5534	4.6585	5.3507	5.0469
H8	2.1899	1.1002	2.1153	2.7385	3.7662	2.5408	2.5408		3.0836	2.4137	3.5090	3.5090
H9	2.7922	2.1060	1.0965	2.2321	2.6503	3.5534	3.5534	3.0836		3.1329	2.5989	2.5989
H10	4.1636	2.6596	2.1657	1.1021	5.1895	4.6585	4.6585	2.4137	3.1329		1.7880	1.7880
H11	4.5826	3.2407	2.1593	1.1040	5.0653	5.0469	5.3507	3.5090	2.5989	1.7880		1.7738
H12	4.5826	3.2407	2.1593	1.1040	5.0653	5.3507	5.0469	3.5090	2.5989	1.7880	1.7738

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	127.152	C1	C2	H8	113.546
C2	C1	Cl5	114.517	C2	C1	H6	110.492
C2	C1	H7	110.492	C2	C3	C4	123.863
C2	C3	H9	118.721	C3	C2	H8	119.302
C3	C4	H10	111.488	C3	C4	H11	110.856
C3	C4	H12	110.856	C4	C3	H9	117.417
Cl5	C1	H6	106.661	Cl5	C1	H7	106.661
H6	C1	H7	107.700	H10	C4	H11	108.285
H10	C4	H12	108.285	H11	C4	H12	106.905

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-615.734215
Energy at 298.15K	-615.741278
HF Energy	-615.044525
Nuclear repulsion energy	200.475331

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3054	16.07
2	A	3193	3041	18.79
3	A	3191	3039	3.31
4	A	3178	3027	3.60
5	A	3161	3011	13.21
6	A	3121	2972	17.91
7	A	3077	2931	22.79
8	A	1737	1655	6.96
9	A	1488	1417	12.43
10	A	1478	1408	1.83
11	A	1476	1406	7.17
12	A	1410	1343	1.94
13	A	1336	1272	7.92
14	A	1319	1256	2.27
15	A	1279	1218	32.20
16	A	1210	1152	1.68
17	A	1128	1074	0.53
18	A	1123	1069	1.66
19	A	1060	1009	0.92
20	A	999	952	30.19
21	A	952	906	9.29
22	A	894	852	2.38
23	A	802	764	22.03
24	A	725	691	30.57
25	A	491	468	1.42
26	A	362	345	2.25
27	A	276	263	1.96
28	A	208	199	1.01
29	A	160	152	1.90
30	A	87	83	0.37

Unscaled Zero Point Vibrational Energy (zpe) 22062.6 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 21014.6 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/cc-pVDZ

A	B	C
0.48653	0.04876	0.04701

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.787	0.824	0.123
C2	0.512	0.163	0.457
C3	1.607	0.250	-0.327
C4	2.933	-0.384	-0.014
Cl5	-2.099	-0.398	-0.110
H6	-1.133	1.485	0.933
H7	-0.714	1.404	-0.810
H8	0.549	-0.412	1.392
H9	1.535	0.821	-1.264
H10	2.896	-0.935	0.940
H11	3.229	-1.088	-0.811
H12	3.729	0.378	0.055

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4953	2.5024	3.9134	1.8083	1.1011	1.1005	2.2191	2.7042	4.1623	4.5446	4.5382
C2	1.4953		1.3497	2.5263	2.7298	2.1633	2.1562	1.0981	2.1076	2.6686	3.2486	3.2491
C3	2.5024	1.3497		1.5028	3.7683	3.2588	2.6369	2.1241	1.0998	2.1611	2.1574	2.1600
C4	3.9134	2.5263	1.5028		5.0328	4.5739	4.1393	2.7673	2.2296	1.1017	1.1039	1.1040
Cl5	1.8083	2.7298	3.7683	5.0328		2.3592	2.3779	3.0445	4.0026	5.1322	5.4177	5.8815
H6	1.1011	2.1633	3.2588	4.5739	2.3592		1.7941	2.5767	3.5191	4.6997	5.3558	5.0629
H7	1.1005	2.1562	2.6369	4.1393	2.3779	1.7941		3.1213	2.3673	4.6438	4.6646	4.6415
H8	2.2191	1.0981	2.1241	2.7673	3.0445	2.5767	3.1213		3.0897	2.4463	3.5338	3.5383
H9	2.7042	2.1076	1.0998	2.2296	4.0026	3.5191	2.3673	3.0897		3.1295	2.5923	2.5986
H10	4.1623	2.6686	2.1611	1.1017	5.1322	4.6997	4.6438	2.4463	3.1295		1.7885	1.7885
H11	4.5446	3.2486	2.1574	1.1039	5.4177	5.3558	4.6646	3.5338	2.5923	1.7885		1.7747
H12	4.5382	3.2491	2.1600	1.1040	5.8815	5.0629	4.6415	3.5383	2.5986	1.7885	1.7747

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	123.107	C1	C2	H8	116.844
C2	C1	Cl5	111.095	C2	C1	H6	111.966
C2	C1	H7	111.426	C2	C3	C4	124.573
C2	C3	H9	118.376	C3	C2	H8	120.049
C3	C4	H10	111.211	C3	C4	H11	110.778
C3	C4	H12	110.988	C4	C3	H9	117.051
Cl5	C1	H6	105.788	Cl5	C1	H7	107.146
H6	C1	H7	109.152	H10	C4	H11	108.363
H10	C4	H12	108.363	H11	C4	H12	106.989

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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