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 G3

	hartrees
Energy at 0K	-616.518585
Energy at 298.15K	-616.511244
HF Energy	-615.009158
Nuclear repulsion energy	205.665299

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3175	9.06
2	A'	3315	3123	24.69
3	A'	3275	3086	24.64
4	A'	3265	3076	26.33
5	A'	3197	3013	39.17
6	A'	1921	1810	1.88
7	A'	1638	1543	8.96
8	A'	1629	1535	1.73
9	A'	1569	1478	3.85
10	A'	1478	1392	44.54
11	A'	1457	1373	9.15
12	A'	1431	1349	2.17
13	A'	1212	1142	0.71
14	A'	1121	1056	10.70
15	A'	987	930	8.82
16	A'	764	720	30.42
17	A'	628	591	8.36
18	A'	359	338	1.74
19	A'	186	175	0.86
20	A"	3314	3122	11.87
21	A"	3247	3059	34.95
22	A"	1625	1531	5.36
23	A"	1328	1251	2.94
24	A"	1189	1120	2.82
25	A"	1107	1043	37.09
26	A"	1054	993	0.07
27	A"	813	766	0.37
28	A"	257	242	5.02
29	A"	213	201	0.75
30	A"	109	103	1.85

Unscaled Zero Point Vibrational Energy (zpe) 23527.2 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 22167.4 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 MP2=FULL/6-31G*

A	B	C
0.35211	0.06053	0.05266

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	0.295	0.000
C2	0.000	1.012	0.000
C3	1.220	0.468	0.000
C4	2.488	1.262	0.000
Cl5	-1.192	-1.485	0.000
H6	-1.899	0.569	0.882
H7	-1.899	0.569	-0.882
H8	-0.102	2.098	0.000
H9	1.316	-0.615	0.000
H10	2.285	2.337	0.000
H11	3.096	1.029	0.880
H12	3.096	1.029	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4971	2.5404	3.9239	1.7844	1.0930	1.0930	2.1723	2.7841	4.1381	4.5575	4.5575
C2	1.4971		1.3359	2.5009	2.7664	2.1402	2.1402	1.0910	2.0930	2.6413	3.2192	3.2192
C3	2.5404	1.3359		1.4969	3.1027	3.2428	3.2428	2.0993	1.0872	2.1512	2.1475	2.1475
C4	3.9239	2.5009	1.4969		4.5923	4.5285	4.5285	2.7221	2.2136	1.0932	1.0948	1.0948
Cl5	1.7844	2.7664	3.1027	4.5923		2.3442	2.3442	3.7448	2.6543	5.1662	5.0481	5.0481
H6	1.0930	2.1402	3.2428	4.5285	2.3442		1.7648	2.5189	3.5380	4.6270	5.0165	5.3171
H7	1.0930	2.1402	3.2428	4.5285	2.3442	1.7648		2.5189	3.5380	4.6270	5.3171	5.0165
H8	2.1723	1.0910	2.0993	2.7221	3.7448	2.5189	2.5189		3.0620	2.3993	3.4855	3.4855
H9	2.7841	2.0930	1.0872	2.2136	2.6543	3.5380	3.5380	3.0620		3.1069	2.5787	2.5787
H10	4.1381	2.6413	2.1512	1.0932	5.1662	4.6270	4.6270	2.3993	3.1069		1.7724	1.7724
H11	4.5575	3.2192	2.1475	1.0948	5.0481	5.0165	5.3171	3.4855	2.5787	1.7724		1.7603
H12	4.5575	3.2192	2.1475	1.0948	5.0481	5.3171	5.0165	3.4855	2.5787	1.7724	1.7603

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	128.302	C1	C2	H8	112.215
C2	C1	Cl5	115.162	C2	C1	H6	110.596
C2	C1	H7	110.596	C2	C3	C4	124.358
C2	C3	H9	119.492	C3	C2	H8	119.482
C3	C4	H10	111.754	C3	C4	H11	110.731
C3	C4	H12	110.731	C4	C3	H9	116.150
Cl5	C1	H6	106.064	Cl5	C1	H7	106.064
H6	C1	H7	107.992	H10	C4	H11	108.215
H10	C4	H12	108.215	H11	C4	H12	107.027

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at G3

	hartrees
Energy at 0K	-616.519890
Energy at 298.15K	-616.527559
HF Energy	-615.011781
Nuclear repulsion energy	201.682000

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3162	23.76
2	A	3341	3148	1.90
3	A	3324	3132	26.66
4	A	3285	3095	22.76
5	A	3280	3090	19.32
6	A	3248	3060	32.76
7	A	3199	3014	37.24
8	A	1909	1799	10.56
9	A	1637	1543	9.93
10	A	1632	1538	1.94
11	A	1624	1531	6.13
12	A	1568	1477	3.40
13	A	1479	1394	18.49
14	A	1457	1373	1.98
15	A	1420	1338	59.08
16	A	1318	1242	1.29
17	A	1225	1154	0.96
18	A	1187	1118	2.59
19	A	1161	1094	3.57
20	A	1111	1047	37.42
21	A	1039	979	5.02
22	A	973	917	2.30
23	A	880	830	15.49
24	A	749	706	82.62
25	A	528	497	1.95
26	A	382	360	4.13
27	A	297	280	2.23
28	A	218	206	0.84
29	A	169	160	2.19
30	A	93	88	0.47

Unscaled Zero Point Vibrational Energy (zpe) 23544.5 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 22183.6 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=FULL/6-31G*

A	B	C
0.49341	0.04925	0.04750

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	0.819	0.117
C2	0.513	0.167	0.454
C3	1.596	0.243	-0.329
C4	2.918	-0.381	-0.012
Cl5	-2.090	-0.396	-0.106
H6	-1.122	1.483	0.913
H7	-0.707	1.387	-0.812
H8	0.550	-0.387	1.391
H9	1.527	0.792	-1.268
H10	2.883	-0.913	0.942
H11	3.211	-1.093	-0.790
H12	3.707	0.376	0.046

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4873	2.4862	3.8907	1.7996	1.0915	1.0911	2.2020	2.6918	4.1354	4.5177	4.5105
C2	1.4873		1.3390	2.5104	2.7209	2.1488	2.1393	1.0889	2.0944	2.6497	3.2272	3.2272
C3	2.4862	1.3390		1.4956	3.7473	3.2361	2.6161	2.1090	1.0905	2.1462	2.1453	2.1482
C4	3.8907	2.5104	1.4956		5.0084	4.5448	4.1111	2.7518	2.2115	1.0927	1.0948	1.0949
Cl5	1.7996	2.7209	3.7473	5.0084		2.3465	2.3639	3.0349	3.9801	5.1079	5.3895	5.8499
H6	1.0915	2.1488	3.2361	4.5448	2.3465		1.7766	2.5545	3.5006	4.6674	5.3210	5.0304
H7	1.0911	2.1393	2.6161	4.1111	2.3639	1.7766		3.0946	2.3559	4.6094	4.6359	4.6086
H8	2.2020	1.0889	2.1090	2.7518	3.0349	2.5545	3.0946		3.0685	2.4327	3.5119	3.5152
H9	2.6918	2.0944	1.0905	2.2115	3.9801	3.5006	2.3559	3.0685		3.1036	2.5721	2.5796
H10	4.1354	2.6497	2.1462	1.0927	5.1079	4.6674	4.6094	2.4327	3.1036		1.7727	1.7729
H11	4.5177	3.2272	2.1453	1.0948	5.3895	5.3210	4.6359	3.5119	2.5721	1.7727		1.7611
H12	4.5105	3.2272	2.1482	1.0949	5.8499	5.0304	4.6086	3.5152	2.5796	1.7729	1.7611

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	123.514	C1	C2	H8	116.033
C2	C1	Cl5	111.624	C2	C1	H6	111.943
C2	C1	H7	111.980	C2	C3	C4	125.048
C2	C3	H9	119.014	C3	C2	H8	120.449
C3	C4	H10	111.523	C3	C4	H11	110.656
C3	C4	H12	110.859	C4	C3	H9	115.938
Cl5	C1	H6	105.209	Cl5	C1	H7	106.446
H6	C1	H7	109.277	H10	C4	H11	108.247
H10	C4	H12	108.286	H11	C4	H12	107.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G3

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: G3

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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