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	hartrees
Energy at 0K	-616.395947
Energy at 298.15K	-616.403095
Nuclear repulsion energy	205.649484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3131	14.93
2	A	3101	3058	4.06
3	A	3094	3051	9.34
4	A	3083	3041	9.99
5	A	3030	2988	25.38
6	A	3012	2970	4.88
7	A	2966	2926	15.41
8	A	1681	1658	5.52
9	A	1445	1425	2.22
10	A	1431	1412	11.82
11	A	1412	1393	2.31
12	A	1317	1299	1.85
13	A	1291	1274	26.00
14	A	1275	1258	15.57
15	A	1226	1209	0.25
16	A	1152	1137	0.15
17	A	1105	1090	4.83
18	A	1009	995	5.36
19	A	1001	987	13.25
20	A	975	961	5.42
21	A	902	890	35.19
22	A	877	865	17.29
23	A	800	789	6.11
24	A	652	643	21.42
25	A	647	638	17.58
26	A	444	437	2.38
27	A	346	342	0.42
28	A	241	237	1.93
29	A	120	119	2.35
30	A	76	75	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.270	-1.314	-0.405
C2	1.435	-0.422	0.206
H3	3.214	0.548	-0.453
C4	2.699	-0.396	-0.240
H5	0.303	0.857	1.521
C6	0.591	0.799	0.455
H7	-1.228	1.803	-0.221
H8	-0.459	0.761	-1.463
C9	-0.683	0.863	-0.392
H10	0.951	-1.386	0.409
H11	1.175	1.711	0.229
Cl12	-1.852	-0.473	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1296	1.8636	1.0936	4.1498	3.5179	5.4752	4.3966	4.5126	2.4585	3.7336	5.2070
C2	2.1296		2.1313	1.3412	2.1552	1.5046	3.4965	2.7885	2.5485	1.0972	2.1491	3.2931
H3	1.8636	2.1313		1.0959	3.5307	2.7868	4.6221	3.8160	3.9108	3.0993	2.4446	5.1891
C4	1.0936	1.3412	1.0959		3.2268	2.5204	4.5008	3.5790	3.6121	2.1116	2.6422	4.5589
H5	4.1498	2.1552	3.5307	3.2268		1.1063	2.5052	3.0819	2.1521	2.5856	1.7774	2.9480
C6	3.5179	1.5046	2.7868	2.5204	1.1063		2.1852	2.1872	1.5311	2.2144	1.1063	2.7898
H7	5.4752	3.4965	4.6221	4.5008	2.5052	2.1852		1.7944	1.0998	3.9131	2.4468	2.3712
H8	4.3966	2.7885	3.8160	3.5790	3.0819	2.1872	1.7944		1.0998	3.1784	2.5374	2.3748
C9	4.5126	2.5485	3.9108	3.6121	2.1521	1.5311	1.0998	1.0998		2.8925	2.1350	1.8202
H10	2.4585	1.0972	3.0993	2.1116	2.5856	2.2144	3.9131	3.1784	2.8925		3.1101	2.9744
H11	3.7336	2.1491	2.4446	2.6422	1.7774	1.1063	2.4468	2.5374	2.1350	3.1101		3.7390
Cl12	5.2070	3.2931	5.1891	4.5589	2.9480	2.7898	2.3712	2.3748	1.8202	2.9744	3.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.674	H1	C4	H3	116.675
C2	C4	H3	121.649	C2	C6	H5	110.340
C2	C6	C9	114.174	C2	C6	H11	109.858
C4	C2	C6	124.568	C4	C2	H10	119.657
H5	C6	C9	108.289	H5	C6	H11	106.890
C6	C2	H10	115.774	C6	C9	H7	111.261
C6	C9	H8	111.415	C6	C9	Cl12	112.415
H7	C9	H8	109.325	H7	C9	Cl12	105.945
H8	C9	Cl12	106.203	C9	C6	H11	106.988

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

using model chemistry: PBEPBE/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	0.116
2	C	-0.026
3	H	0.105
4	C	-0.268
5	H	0.149
6	C	-0.260
7	H	0.171
8	H	0.176
9	C	-0.328
10	H	0.121
11	H	0.129
12	Cl	-0.083

	x	y	z	Total
	1.318	1.495	-0.263	2.010
CHELPG
AIM
ESP

	x	y	z
x	10.543	0.335	-1.064
y	0.335	7.609	-0.135
z	-1.064	-0.135	5.389

<r²>	201.639
(<r²>)^1/2	14.200

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

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

States and conformations

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