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	hartrees
Energy at 0K	-616.762460
Energy at 298.15K	-616.769739
Nuclear repulsion energy	206.946822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3102	19.25
2	A	3159	3041	11.08
3	A	3158	3040	5.70
4	A	3134	3017	14.29
5	A	3098	2982	30.24
6	A	3071	2956	7.41
7	A	3031	2918	19.11
8	A	1724	1660	7.70
9	A	1491	1435	3.87
10	A	1479	1424	15.90
11	A	1458	1404	4.11
12	A	1369	1318	0.49
13	A	1346	1296	36.70
14	A	1325	1276	6.56
15	A	1275	1227	0.04
16	A	1201	1157	0.20
17	A	1142	1099	3.19
18	A	1047	1008	6.48
19	A	1033	994	16.63
20	A	1006	968	5.88
21	A	941	906	49.53
22	A	908	874	18.68
23	A	824	793	5.84
24	A	672	647	27.23
25	A	667	642	18.80
26	A	454	437	2.37
27	A	355	342	0.53
28	A	247	238	1.89
29	A	122	118	2.01
30	A	76	73	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	3.260	-1.292	-0.406
C2	1.434	-0.423	0.200
H3	3.198	0.556	-0.440
C4	2.688	-0.384	-0.237
H5	0.294	0.824	1.513
C6	0.585	0.785	0.456
H7	-1.212	1.786	-0.232
H8	-0.452	0.743	-1.454
C9	-0.676	0.851	-0.393
H10	0.965	-1.386	0.392
H11	1.162	1.695	0.253
Cl12	-1.847	-0.465	0.013

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1107	1.8486	1.0857	4.1177	3.4943	5.4311	4.3605	4.4812	2.4312	3.7091	5.1902
C2	2.1107		2.1159	1.3289	2.1401	1.4982	3.4734	2.7656	2.5348	1.0887	2.1360	3.2865
H3	1.8486	2.1159		1.0878	3.5100	2.7722	4.5827	3.7926	3.8854	3.0737	2.4341	5.1669
C4	1.0857	1.3289	1.0878		3.2028	2.5045	4.4631	3.5511	3.5872	2.0905	2.6257	4.5429
H5	4.1177	2.1401	3.5100	3.2028		1.0971	2.4977	3.0608	2.1391	2.5679	1.7607	2.9148
C6	3.4943	1.4982	2.7722	2.5045	1.0971		2.1687	2.1737	1.5214	2.2048	1.0973	2.7694
H7	5.4311	3.4734	4.5827	4.4631	2.4977	2.1687		1.7777	1.0898	3.8977	2.4241	2.3519
H8	4.3605	2.7656	3.7926	3.5511	3.0608	2.1737	1.7777		1.0899	3.1538	2.5349	2.3571
C9	4.4812	2.5348	3.8854	3.5872	2.1391	1.5214	1.0898	1.0899		2.8834	2.1232	1.8074
H10	2.4312	1.0887	3.0737	2.0905	2.5679	2.2048	3.8977	3.1538	2.8834		3.0909	2.9833
H11	3.7091	2.1360	2.4341	2.6257	1.7607	1.0973	2.4241	2.5349	2.1232	3.0909		3.7116
Cl12	5.1902	3.2865	5.1669	4.5429	2.9148	2.7694	2.3519	2.3571	1.8074	2.9833	3.7116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.568	H1	C4	H3	116.532
C2	C4	H3	121.899	C2	C6	H5	110.144
C2	C6	C9	114.163	C2	C6	H11	109.805
C4	C2	C6	124.617	C4	C2	H10	119.362
H5	C6	C9	108.472	H5	C6	H11	106.721
C6	C2	H10	116.021	C6	C9	H7	111.229
C6	C9	H8	111.635	C6	C9	Cl12	112.312
H7	C9	H8	109.286	H7	C9	Cl12	105.859
H8	C9	Cl12	106.230	C9	C6	H11	107.236

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

using model chemistry: B3PW91/6-311G*

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	0.221
2	C	-0.161
3	H	0.210
4	C	-0.440
5	H	0.254
6	C	-0.493
7	H	0.273
8	H	0.275
9	C	-0.500
10	H	0.229
11	H	0.233
12	Cl	-0.102

	x	y	z	Total
	1.462	1.536	-0.275	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>	200.278
(<r²>)^1/2	14.152

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

using model chemistry: B3PW91/6-311G*

States and conformations

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