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=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-615.794099
Energy at 298.15K	-615.801214
HF Energy	-615.050715
Nuclear repulsion energy	204.937890

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=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3115	4.67
2	A'	3170	3072	12.44
3	A'	3161	3063	14.74
4	A'	3098	3002	17.25
5	A'	3059	2964	26.29
6	A'	1732	1679	0.30
7	A'	1486	1441	11.35
8	A'	1468	1423	2.47
9	A'	1399	1356	3.30
10	A'	1324	1283	20.49
11	A'	1315	1275	10.52
12	A'	1293	1253	2.15
13	A'	1134	1099	0.59
14	A'	1061	1028	10.17
15	A'	918	890	8.50
16	A'	731	709	16.56
17	A'	585	567	3.09
18	A'	337	327	0.93
19	A'	179	174	0.73
20	A"	3158	3061	2.08
21	A"	3139	3043	13.36
22	A"	1470	1425	6.12
23	A"	1200	1163	2.60
24	A"	1055	1023	1.16
25	A"	978	948	36.60
26	A"	949	920	0.02
27	A"	718	696	0.37
28	A"	243	236	3.91
29	A"	206	200	2.40
30	A"	119	115	0.92

Unscaled Zero Point Vibrational Energy (zpe) 21950.1 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 21274.0 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=FULL/aug-cc-pVDZ

A	B	C
0.34265	0.06053	0.05247

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.326	0.318	0.000
C2	0.000	1.025	0.000
C3	1.221	0.455	0.000
C4	2.508	1.233	0.000
Cl5	-1.198	-1.478	0.000
H6	-1.910	0.584	0.892
H7	-1.910	0.584	-0.892
H8	-0.084	2.120	0.000
H9	1.290	-0.637	0.000
H10	2.321	2.318	0.000
H11	3.114	0.986	0.886
H12	3.114	0.986	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5026	2.5509	3.9419	1.8005	1.0993	1.0993	2.1888	2.7849	4.1590	4.5763	4.5763
C2	1.5026		1.3477	2.5169	2.7749	2.1541	2.1541	1.0982	2.1039	2.6566	3.2379	3.2379
C3	2.5509	1.3477		1.5038	3.0969	3.2588	3.2588	2.1151	1.0944	2.1625	2.1559	2.1559
C4	3.9419	2.5169	1.5038		4.5920	4.5543	4.5543	2.7393	2.2318	1.1002	1.1016	1.1016
Cl5	1.8005	2.7749	3.0969	4.5920		2.3570	2.3570	3.7667	2.6264	5.1757	5.0443	5.0443
H6	1.0993	2.1541	3.2588	4.5543	2.3570		1.7846	2.5482	3.5398	4.6589	5.0403	5.3448
H7	1.0993	2.1541	3.2588	4.5543	2.3570	1.7846		2.5482	3.5398	4.6589	5.3448	5.0403
H8	2.1888	1.0982	2.1151	2.7393	3.7667	2.5482	2.5482		3.0802	2.4126	3.5067	3.5067
H9	2.7849	2.1039	1.0944	2.2318	2.6264	3.5398	3.5398	3.0802		3.1289	2.5966	2.5966
H10	4.1590	2.6566	2.1625	1.1002	5.1757	4.6589	4.6589	2.4126	3.1289		1.7856	1.7856
H11	4.5763	3.2379	2.1559	1.1016	5.0443	5.0403	5.3448	3.5067	2.5966	1.7856		1.7721
H12	4.5763	3.2379	2.1559	1.1016	5.0443	5.3448	5.0403	3.5067	2.5966	1.7856	1.7721

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	126.924	C1	C2	H8	113.713
C2	C1	Cl5	113.996	C2	C1	H6	110.812
C2	C1	H7	110.812	C2	C3	C4	123.845
C2	C3	H9	118.614	C3	C2	H8	119.363
C3	C4	H10	111.350	C3	C4	H11	110.737
C3	C4	H12	110.737	C4	C3	H9	117.542
Cl5	C1	H6	106.205	Cl5	C1	H7	106.205
H6	C1	H7	108.519	H10	C4	H11	108.388
H10	C4	H12	108.388	H11	C4	H12	107.097

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-615.795822
Energy at 298.15K	-615.802890
HF Energy	-615.053541
Nuclear repulsion energy	200.473608

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=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3103	11.72
2	A	3185	3087	1.21
3	A	3182	3084	19.79
4	A	3163	3066	5.20
5	A	3140	3044	11.76
6	A	3113	3018	13.86
7	A	3060	2966	22.35
8	A	1721	1668	8.73
9	A	1484	1439	13.11
10	A	1472	1426	2.75
11	A	1469	1424	6.89
12	A	1399	1356	2.44
13	A	1336	1295	3.93
14	A	1319	1279	1.37
15	A	1270	1231	35.10
16	A	1205	1168	1.87
17	A	1123	1088	0.52
18	A	1121	1086	1.87
19	A	1055	1022	1.80
20	A	985	955	37.84
21	A	948	919	9.05
22	A	891	863	2.51
23	A	793	768	16.90
24	A	704	682	43.15
25	A	492	477	1.25
26	A	360	349	2.68
27	A	277	269	2.07
28	A	213	206	0.98
29	A	161	156	2.15
30	A	90	87	0.53

Unscaled Zero Point Vibrational Energy (zpe) 21966.3 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 21289.7 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=FULL/aug-cc-pVDZ

A	B	C
0.47845	0.04898	0.04717

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	0.839	0.111
C2	0.511	0.180	0.460
C3	1.602	0.242	-0.333
C4	2.926	-0.389	-0.009
Cl5	-2.094	-0.405	-0.104
H6	-1.142	1.503	0.907
H7	-0.715	1.390	-0.835
H8	0.550	-0.368	1.408
H9	1.526	0.789	-1.282
H10	2.888	-0.912	0.957
H11	3.213	-1.114	-0.787
H12	3.723	0.370	0.038

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4920	2.4974	3.9079	1.8208	1.0978	1.0976	2.2164	2.6961	4.1529	4.5366	4.5296
C2	1.4920		1.3508	2.5255	2.7282	2.1643	2.1551	1.0958	2.1060	2.6627	3.2453	3.2455
C3	2.4974	1.3508		1.5023	3.7593	3.2654	2.6341	2.1241	1.0975	2.1568	2.1543	2.1567
C4	3.9079	2.5255	1.5023		5.0209	4.5797	4.1360	2.7664	2.2293	1.0997	1.1016	1.1016
Cl5	1.8208	2.7282	3.7593	5.0209		2.3600	2.3791	3.0460	3.9891	5.1183	5.3974	5.8699
H6	1.0978	2.1643	3.2654	4.5797	2.3600		1.7982	2.5722	3.5249	4.6986	5.3565	5.0707
H7	1.0976	2.1551	2.6341	4.1360	2.3791	1.7982		3.1185	2.3626	4.6361	4.6588	4.6365
H8	2.2164	1.0958	2.1241	2.7664	3.0460	2.5722	3.1185		3.0865	2.4417	3.5307	3.5340
H9	2.6961	2.1060	1.0975	2.2293	3.9891	3.5249	2.3626	3.0865		3.1248	2.5909	2.5972
H10	4.1529	2.6627	2.1568	1.0997	5.1183	4.6986	4.6361	2.4417	3.1248		1.7860	1.7859
H11	4.5366	3.2453	2.1543	1.1016	5.3974	5.3565	4.6588	3.5307	2.5909	1.7860		1.7729
H12	4.5296	3.2455	2.1567	1.1016	5.8699	5.0707	4.6365	3.5340	2.5972	1.7859	1.7729

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	122.847	C1	C2	H8	117.013
C2	C1	Cl5	110.488	C2	C1	H6	112.480
C2	C1	H7	111.749	C2	C3	C4	124.459
C2	C3	H9	118.315	C3	C2	H8	120.139
C3	C4	H10	111.030	C3	C4	H11	110.706
C3	C4	H12	110.903	C4	C3	H9	117.226
Cl5	C1	H6	105.209	Cl5	C1	H7	106.573
H6	C1	H7	109.979	H10	C4	H11	108.459
H10	C4	H12	108.449	H11	C4	H12	107.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/aug-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=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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