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	hartrees
Energy at 0K	-616.766010
Energy at 298.15K	-616.773408
HF Energy	-616.766010
Nuclear repulsion energy	212.180437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3146	1.99
2	A'	3209	3057	0.43
3	A'	3156	3007	23.03
4	A'	3072	2927	22.93
5	A'	3069	2923	15.02
6	A'	1741	1658	53.21
7	A'	1528	1455	5.59
8	A'	1489	1419	9.66
9	A'	1449	1380	3.76
10	A'	1426	1359	2.82
11	A'	1385	1319	12.39
12	A'	1167	1112	62.54
13	A'	1091	1040	1.57
14	A'	1035	986	2.74
15	A'	885	843	12.01
16	A'	696	663	32.81
17	A'	438	417	1.49
18	A'	377	359	2.82
19	A'	270	257	0.46
20	A"	3156	3006	28.57
21	A"	3106	2959	4.33
22	A"	1513	1441	10.22
23	A"	1300	1239	0.69
24	A"	1119	1066	1.54
25	A"	918	874	55.23
26	A"	817	778	0.38
27	A"	698	665	0.18
28	A"	445	424	9.15
29	A"	286	272	0.15
30	A"	103	98	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.125	-1.110	0.000
H2	2.471	-2.147	0.000
H3	2.537	-0.620	0.887
H4	2.537	-0.620	-0.887
C5	0.598	-1.071	0.000
H6	0.209	-1.607	-0.874
H7	0.209	-1.607	0.874
C8	0.637	1.475	0.000
H9	1.721	1.505	0.000
C10	0.000	0.309	0.000
Cl11	-1.762	0.298	0.000
H12	0.103	2.417	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0931	1.0940	1.0940	1.5275	2.1636	2.1636	2.9823	2.6455	2.5551	4.1334	4.0655
H2	1.0931		1.7669	1.7669	2.1600	2.4843	2.4843	4.0594	3.7276	3.4837	4.8875	5.1417
H3	1.0940	1.7669		1.7744	2.1798	3.0815	2.5284	2.9642	2.4431	2.8440	4.4843	3.9924
H4	1.0940	1.7669	1.7744		2.1798	2.5284	3.0815	2.9642	2.4431	2.8440	4.4843	3.9924
C5	1.5275	2.1600	2.1798	2.1798		1.0966	1.0966	2.5462	2.8099	1.5040	2.7275	3.5231
H6	2.1636	2.4843	3.0815	2.5284	1.0966		1.7487	3.2316	3.5679	2.1161	2.8764	4.1190
H7	2.1636	2.4843	2.5284	3.0815	1.0966	1.7487		3.2316	3.5679	2.1161	2.8764	4.1190
C8	2.9823	4.0594	2.9642	2.9642	2.5462	3.2316	3.2316		1.0841	1.3287	2.6723	1.0833
H9	2.6455	3.7276	2.4431	2.4431	2.8099	3.5679	3.5679	1.0841		2.0955	3.6858	1.8578
C10	2.5551	3.4837	2.8440	2.8440	1.5040	2.1161	2.1161	1.3287	2.0955		1.7616	2.1105
Cl11	4.1334	4.8875	4.4843	4.4843	2.7275	2.8764	2.8764	2.6723	3.6858	1.7616		2.8229
H12	4.0655	5.1417	3.9924	3.9924	3.5231	4.1190	4.1190	1.0833	1.8578	2.1105	2.8229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.994	C1	C5	H7	109.994
C1	C5	C10	114.881	H2	C1	H3	107.771
H2	C1	H4	107.771	H2	C1	C5	109.911
H3	C1	H4	108.375	H3	C1	C5	111.434
H4	C1	C5	111.434	C5	C10	C8	127.914
C5	C10	Cl11	113.044	H6	C5	H7	105.761
H6	C5	C10	107.894	H7	C5	C10	107.894
C8	C10	Cl11	119.042	H9	C8	C10	120.234
H9	C8	H12	117.998	C10	C8	H12	121.768

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.638
2	H	0.168
3	H	0.167
4	H	0.167
5	C	-0.223
6	H	0.182
7	H	0.182
8	C	-0.419
9	H	0.157
10	C	-0.015
11	Cl	0.099
12	H	0.172

	x	y	z	Total
	1.929	-0.506	0.000	1.994
CHELPG
AIM
ESP

	x	y	z
x	10.285	0.517	0.000
y	0.517	9.403	0.000
z	0.000	0.000	6.390

<r²>	181.398
(<r²>)^1/2	13.468

All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)