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 B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-616.557082
Energy at 298.15K	-616.564167
HF Energy	-616.295179
Nuclear repulsion energy	205.188493

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 B2PLYP=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3191	9.61
2	A'	3143	3143	22.10
3	A'	3132	3132	17.80
4	A'	3095	3095	21.61
5	A'	3051	3051	30.76
6	A'	1755	1755	0.75
7	A'	1529	1529	14.13
8	A'	1505	1505	2.85
9	A'	1448	1448	4.31
10	A'	1367	1367	26.20
11	A'	1349	1349	10.68
12	A'	1325	1325	2.14
13	A'	1138	1138	0.12
14	A'	1063	1063	10.34
15	A'	927	927	9.98
16	A'	720	720	22.38
17	A'	589	589	5.42
18	A'	338	338	1.07
19	A'	176	176	0.69
20	A"	3141	3141	8.48
21	A"	3105	3105	24.27
22	A"	1515	1515	8.74
23	A"	1228	1228	4.60
24	A"	1085	1085	0.35
25	A"	994	994	44.00
26	A"	967	967	0.00
27	A"	729	729	0.45
28	A"	239	239	5.47
29	A"	201	201	1.35
30	A"	109	109	1.49

Unscaled Zero Point Vibrational Energy (zpe) 22076.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22076.1 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 B2PLYP=FULL/6-311G*

A	B	C
0.35059	0.05993	0.05217

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	0.298	0.000
C2	0.000	1.015	0.000
C3	1.221	0.483	0.000
C4	2.491	1.279	0.000
Cl5	-1.193	-1.501	0.000
H6	-1.899	0.561	0.882
H7	-1.899	0.561	-0.882
H8	-0.111	2.100	0.000
H9	1.323	-0.598	0.000
H10	2.296	2.353	0.000
H11	3.100	1.044	0.877
H12	3.100	1.044	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4978	2.5420	3.9298	1.8029	1.0901	1.0901	2.1668	2.7856	4.1550	4.5621	4.5621
C2	1.4978		1.3316	2.5046	2.7851	2.1428	2.1428	1.0899	2.0864	2.6576	3.2215	3.2215
C3	2.5420	1.3316		1.4989	3.1248	3.2431	3.2431	2.0944	1.0858	2.1573	2.1483	2.1483
C4	3.9298	2.5046	1.4989		4.6154	4.5349	4.5349	2.7280	2.2106	1.0913	1.0936	1.0936
Cl5	1.8029	2.7851	3.1248	4.6154		2.3510	2.3510	3.7597	2.6736	5.1993	5.0673	5.0673
H6	1.0901	2.1428	3.2431	4.5349	2.3510		1.7632	2.5185	3.5361	4.6469	5.0223	5.3214
H7	1.0901	2.1428	3.2431	4.5349	2.3510	1.7632		2.5185	3.5361	4.6469	5.3214	5.0223
H8	2.1668	1.0899	2.0944	2.7280	3.7597	2.5185	2.5185		3.0550	2.4208	3.4918	3.4918
H9	2.7856	2.0864	1.0858	2.2106	2.6736	3.5361	3.5361	3.0550		3.1073	2.5733	2.5733
H10	4.1550	2.6576	2.1573	1.0913	5.1993	4.6469	4.6469	2.4208	3.1073		1.7688	1.7688
H11	4.5621	3.2215	2.1483	1.0936	5.0673	5.0223	5.3214	3.4918	2.5733	1.7688		1.7548
H12	4.5621	3.2215	2.1483	1.0936	5.0673	5.3214	5.0223	3.4918	2.5733	1.7688	1.7548

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	127.811	C1	C2	H8	112.776
C2	C1	Cl5	114.770	C2	C1	H6	110.803
C2	C1	H7	110.803	C2	C3	C4	124.359
C2	C3	H9	118.973	C3	C2	H8	119.413
C3	C4	H10	111.826	C3	C4	H11	110.954
C3	C4	H12	110.954	C4	C3	H9	116.669
Cl5	C1	H6	106.076	Cl5	C1	H7	106.076
H6	C1	H7	107.944	H10	C4	H11	108.103
H10	C4	H12	108.103	H11	C4	H12	106.700

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-616.559761
Energy at 298.15K	-616.566813
HF Energy	-616.297938
Nuclear repulsion energy	200.995335

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 B2PLYP=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3185	21.33
2	A	3169	3169	5.76
3	A	3154	3154	28.93
4	A	3135	3135	5.79
5	A	3116	3116	20.30
6	A	3106	3106	21.83
7	A	3052	3052	26.69
8	A	1739	1739	12.59
9	A	1526	1526	16.13
10	A	1514	1514	9.45
11	A	1511	1511	4.21
12	A	1446	1446	3.28
13	A	1371	1371	10.27
14	A	1351	1351	2.28
15	A	1318	1318	39.04
16	A	1230	1230	3.46
17	A	1145	1145	0.93
18	A	1109	1109	3.17
19	A	1083	1083	0.73
20	A	1000	1000	40.61
21	A	970	970	11.00
22	A	900	900	2.88
23	A	802	802	13.72
24	A	686	686	64.87
25	A	499	499	1.69
26	A	355	355	3.93
27	A	281	281	2.11
28	A	206	206	1.08
29	A	158	158	2.34
30	A	88	88	0.40

Unscaled Zero Point Vibrational Energy (zpe) 22101.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22101.5 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 B2PLYP=FULL/6-311G*

A	B	C
0.48217	0.04908	0.04727

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.839	0.088
C2	0.521	0.207	0.454
C3	1.594	0.219	-0.339
C4	2.921	-0.387	0.000
Cl5	-2.095	-0.408	-0.092
H6	-1.135	1.519	0.857
H7	-0.716	1.363	-0.863
H8	0.562	-0.282	1.425
H9	1.518	0.702	-1.312
H10	2.909	-0.854	0.986
H11	3.200	-1.148	-0.734
H12	3.713	0.367	-0.011

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4868	2.4852	3.8940	1.8256	1.0881	1.0874	2.1976	2.6893	4.1517	4.5187	4.5128
C2	1.4868		1.3351	2.5138	2.7420	2.1504	2.1455	1.0872	2.0882	2.6666	3.2290	3.2298
C3	2.4852	1.3351		1.4974	3.7504	3.2508	2.6311	2.1040	1.0891	2.1529	2.1456	2.1489
C4	3.8940	2.5138	1.4974		5.0167	4.5622	4.1277	2.7572	2.2084	1.0908	1.0936	1.0937
Cl5	1.8256	2.7420	3.7504	5.0167		2.3534	2.3732	3.0624	3.9718	5.1380	5.3849	5.8599
H6	1.0881	2.1504	3.2508	4.5622	2.3534		1.7772	2.5387	3.5226	4.6900	5.3324	5.0574
H7	1.0874	2.1455	2.6311	4.1277	2.3732	1.7772		3.0943	2.3729	4.6343	4.6542	4.6192
H8	2.1976	1.0872	2.1040	2.7572	3.0624	2.5387	3.0943		3.0613	2.4546	3.5167	3.5223
H9	2.6893	2.0882	1.0891	2.2084	3.9718	3.5226	2.3729	3.0613		3.1045	2.5667	2.5736
H10	4.1517	2.6666	2.1529	1.0908	5.1380	4.6900	4.6343	2.4546	3.1045		1.7691	1.7693
H11	4.5187	3.2290	2.1456	1.0936	5.3849	5.3324	4.6542	3.5167	2.5667	1.7691		1.7553
H12	4.5128	3.2298	2.1489	1.0937	5.8599	5.0574	4.6192	3.5223	2.5736	1.7693	1.7553

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	123.364	C1	C2	H8	116.388
C2	C1	Cl5	111.337	C2	C1	H6	112.335
C2	C1	H7	111.979	C2	C3	C4	125.024
C2	C3	H9	118.599	C3	C2	H8	120.248
C3	C4	H10	111.613	C3	C4	H11	110.841
C3	C4	H12	111.108	C4	C3	H9	116.376
Cl5	C1	H6	104.900	Cl5	C1	H7	106.338
H6	C1	H7	109.552	H10	C4	H11	108.165
H10	C4	H12	108.183	H11	C4	H12	106.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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