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	hartrees
Energy at 0K	-613.758442
Energy at 298.15K	-613.765595
Nuclear repulsion energy	203.969730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3127	19.18
2	A	3095	3074	9.06
3	A	3089	3069	2.80
4	A	3068	3048	9.31
5	A	3033	3013	19.70
6	A	3000	2980	6.55
7	A	2963	2943	13.43
8	A	1658	1647	4.65
9	A	1496	1486	4.24
10	A	1490	1480	10.54
11	A	1471	1461	2.87
12	A	1349	1340	6.41
13	A	1326	1317	0.83
14	A	1315	1306	28.26
15	A	1255	1247	3.14
16	A	1179	1171	0.18
17	A	1117	1110	2.32
18	A	1016	1009	16.49
19	A	998	992	0.34
20	A	963	957	3.54
21	A	928	922	45.14
22	A	885	879	21.78
23	A	792	787	3.64
24	A	651	647	13.55
25	A	593	589	33.92
26	A	450	447	2.67
27	A	354	351	0.75
28	A	244	242	2.18
29	A	116	115	2.36
30	A	76	75	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.259	-1.335	-0.422
C2	1.438	-0.430	0.211
H3	3.225	0.523	-0.454
C4	2.700	-0.413	-0.245
H5	0.295	0.860	1.531
C6	0.604	0.816	0.472
H7	-1.220	1.822	-0.253
H8	-0.427	0.755	-1.474
C9	-0.668	0.887	-0.412
H10	0.933	-1.380	0.412
H11	1.204	1.720	0.254
Cl12	-1.866	-0.478	0.015

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1301	1.8584	1.0924	4.1735	3.5320	5.4822	4.3659	4.5116	2.4716	3.7429	5.2141
C2	2.1301		2.1320	1.3416	2.1705	1.5216	3.5141	2.7790	2.5603	1.0945	2.1624	3.3097
H3	1.8584	2.1320		1.0943	3.5553	2.7953	4.6354	3.7992	3.9102	3.1026	2.4531	5.2096
C4	1.0924	1.3416	1.0943		3.2491	2.5330	4.5120	3.5569	3.6134	2.1179	2.6523	4.5729
H5	4.1735	2.1705	3.5553	3.2491		1.1048	2.5307	3.0930	2.1691	2.5838	1.7879	2.9600
C6	3.5320	1.5216	2.7953	2.5330	1.1048		2.2051	2.2029	1.5501	2.2214	1.1062	2.8255
H7	5.4822	3.5141	4.6354	4.5120	2.5307	2.2051		1.8053	1.0978	3.9153	2.4786	2.4041
H8	4.3659	2.7790	3.7992	3.5569	3.0930	2.2029	1.8053		1.0971	3.1571	2.5650	2.4098
C9	4.5116	2.5603	3.9102	3.6134	2.1691	1.5501	1.0978	1.0971		2.8947	2.1546	1.8654
H10	2.4716	1.0945	3.1026	2.1179	2.5838	2.2214	3.9153	3.1571	2.8947		3.1154	2.9673
H11	3.7429	2.1624	2.4531	2.6523	1.7879	1.1062	2.4786	2.5650	2.1546	3.1154		3.7832
Cl12	5.2141	3.3097	5.2096	4.5729	2.9600	2.8255	2.4041	2.4098	1.8654	2.9673	3.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.786	H1	C4	H3	116.397
C2	C4	H3	121.816	C2	C6	H5	110.461
C2	C6	C9	112.915	C2	C6	H11	109.742
C4	C2	C6	124.302	C4	C2	H10	120.434
H5	C6	C9	108.404	H5	C6	H11	107.922
C6	C2	H10	115.260	C6	C9	H7	111.629
C6	C9	H8	111.490	C6	C9	Cl12	111.304
H7	C9	H8	110.670	H7	C9	Cl12	105.507
H8	C9	Cl12	105.936	C9	C6	H11	107.226

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

using model chemistry: BLYP/3-21G*

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	0.174
2	C	-0.126
3	H	0.164
4	C	-0.346
5	H	0.212
6	C	-0.412
7	H	0.228
8	H	0.234
9	C	-0.423
10	H	0.190
11	H	0.196
12	Cl	-0.090

	x	y	z	Total
	1.434	1.553	-0.315	2.138
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>	203.796
(<r²>)^1/2	14.276

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

using model chemistry: BLYP/3-21G*

States and conformations

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