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	hartrees
Energy at 0K	-616.708840
Energy at 298.15K	-616.716675
Nuclear repulsion energy	203.812541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3128	19.05
2	A	3082	3058	15.07
3	A	3075	3051	2.11
4	A	3067	3043	14.63
5	A	3021	2998	26.38
6	A	2991	2968	8.37
7	A	2937	2914	15.47
8	A	1665	1652	4.41
9	A	1459	1448	2.43
10	A	1433	1422	3.62
11	A	1427	1416	2.76
12	A	1324	1313	4.92
13	A	1305	1295	8.17
14	A	1290	1280	43.28
15	A	1211	1202	2.04
16	A	1156	1148	2.31
17	A	1088	1079	2.63
18	A	1026	1018	6.83
19	A	990	983	11.98
20	A	951	944	5.92
21	A	902	895	30.04
22	A	879	872	5.57
23	A	803	797	1.04
24	A	623	618	41.00
25	A	537	533	4.45
26	A	476	473	6.31
27	A	307	305	1.44
28	A	232	230	0.85
29	A	122	121	1.63

Atom	x (Å)	y (Å)	z (Å)
H1	-3.323	-1.307	0.345
C2	-1.470	-0.264	0.277
H3	-3.260	0.144	-0.815
C4	-2.744	-0.485	-0.081
H5	-0.525	0.801	-1.365
C6	-0.599	0.863	-0.265
H7	1.372	1.788	-0.038
H8	0.792	0.939	1.429
C9	0.811	0.920	0.330
H10	-0.998	-0.931	1.008
H11	-1.071	1.840	-0.044
Cl12	1.825	-0.557	-0.123

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1278	1.8588	1.0925	3.8985	3.5357	5.6367	4.8124	4.6957	2.4468	3.8899	5.2234
C2	2.1278		2.1363	1.3420	2.1731	1.5238	3.5195	2.8094	2.5702	1.0965	2.1660	3.3317
H3	1.8588	2.1363		1.0952	2.8662	2.8106	4.9764	4.6999	4.2995	3.0978	2.8747	5.1797
C4	1.0925	1.3420	1.0952		2.8680	2.5398	4.7022	4.1006	3.8444	2.1060	2.8647	4.5700
H5	3.8985	2.1731	2.8662	2.8680		1.1035	2.5165	3.0916	2.1615	2.9759	1.7665	2.9852
C6	3.5357	1.5238	2.8106	2.5398	1.1035		2.1895	2.1937	1.5317	2.2360	1.1077	2.8131
H7	5.6367	3.5195	4.9764	4.7022	2.5165	2.1895		1.7909	1.0973	3.7558	2.4438	2.3898
H8	4.8124	2.8094	4.6999	4.1006	3.0916	2.1937	1.7909		1.0986	2.6233	2.5404	2.3902
C9	4.6957	2.5702	4.2995	3.8444	2.1615	1.5317	1.0973	1.0986		2.6755	2.1278	1.8485
H10	2.4468	1.0965	3.0978	2.1060	2.9759	2.2360	3.7558	2.6233	2.6755		2.9656	3.0640
H11	3.8899	2.1660	2.8747	2.8647	1.7665	1.1077	2.4438	2.5404	2.1278	2.9656		3.7604
Cl12	5.2234	3.3317	5.1797	4.5700	2.9852	2.8131	2.3898	2.3902	1.8485	3.0640	3.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.523	H1	C4	H3	116.347
C2	C4	H3	122.130	C2	C6	H5	110.589
C2	C6	C9	114.527	C2	C6	H11	109.780
C4	C2	C6	124.685	C4	C2	H10	119.113
H5	C6	C9	109.139	H5	C6	H11	106.049
C6	C2	H10	116.201	C6	C9	H7	111.721
C6	C9	H8	111.980	C6	C9	Cl12	112.320
H7	C9	H8	109.295	H7	C9	Cl12	105.591
H8	C9	Cl12	105.557	C9	C6	H11	106.339

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)

using model chemistry: BLYP/6-31G**

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	H	0.086
2	C	0.006
3	H	0.077
4	C	-0.212
5	H	0.115
6	C	-0.184
7	H	0.140
8	H	0.146
9	C	-0.246
10	H	0.087
11	H	0.095
12	Cl	-0.110

	x	y	z	Total
	1.396	1.513	-0.262	2.075
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	206.262
(<r²>)^1/2	14.362

All results from a given calculation for CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)