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	hartrees
Energy at 0K	-616.723701
Energy at 298.15K	-616.730811
Nuclear repulsion energy	203.781206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3146	18.56
2	A	3070	3075	4.51
3	A	3063	3068	11.93
4	A	3048	3053	11.22
5	A	3001	3006	26.85
6	A	2970	2975	10.01
7	A	2932	2937	18.88
8	A	1655	1658	5.74
9	A	1416	1418	1.46
10	A	1404	1406	8.78
11	A	1389	1391	1.86
12	A	1307	1309	3.94
13	A	1275	1277	5.85
14	A	1259	1261	36.08
15	A	1211	1213	1.54
16	A	1130	1132	0.02
17	A	1091	1093	5.77
18	A	1000	1001	11.17
19	A	990	991	4.81
20	A	960	962	3.95
21	A	905	907	26.64
22	A	868	870	16.33
23	A	790	791	4.12
24	A	644	645	9.30
25	A	614	615	31.47
26	A	442	443	2.50
27	A	343	343	0.53
28	A	239	239	1.86
29	A	116	116	2.28
30	A	75	75	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.297	-1.325	-0.404
C2	1.454	-0.427	0.200
H3	3.249	0.551	-0.440
C4	2.727	-0.399	-0.238
H5	0.310	0.843	1.529
C6	0.602	0.798	0.456
H7	-1.228	1.817	-0.214
H8	-0.467	0.768	-1.473
C9	-0.679	0.874	-0.393
H10	0.966	-1.397	0.391
H11	1.189	1.718	0.240
Cl12	-1.879	-0.474	0.013

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1366	1.8762	1.0999	4.1657	3.5360	5.5111	4.4365	4.5430	2.4634	3.7572	5.2615
C2	2.1366		2.1412	1.3458	2.1652	1.5134	3.5207	2.8133	2.5679	1.1029	2.1616	3.3386
H3	1.8762	2.1412		1.1022	3.5491	2.8052	4.6575	3.8626	3.9414	3.1136	2.4637	5.2487
C4	1.0999	1.3458	1.1022		3.2406	2.5350	4.5326	3.6172	3.6391	2.1193	2.6598	4.6130
H5	4.1657	2.1652	3.5491	3.2406		1.1126	2.5196	3.1020	2.1621	2.5969	1.7879	2.9706
C6	3.5360	1.5134	2.8052	2.5350	1.1126		2.1989	2.2059	1.5391	2.2254	1.1129	2.8227
H7	5.5111	3.5207	4.6575	4.5326	2.5196	2.1989		1.8073	1.1053	3.9376	2.4608	2.3921
H8	4.4365	2.8133	3.8626	3.6172	3.1020	2.2059	1.8073		1.1057	3.1957	2.5655	2.3970
C9	4.5430	2.5679	3.9414	3.6391	2.1621	1.5391	1.1053	1.1057		2.9118	2.1456	1.8499
H10	2.4634	1.1029	3.1136	2.1193	2.5969	2.2254	3.9376	3.1957	2.9118		3.1267	3.0146
H11	3.7572	2.1616	2.4637	2.6598	1.7879	1.1129	2.4608	2.5655	2.1456	3.1267		3.7773
Cl12	5.2615	3.3386	5.2487	4.6130	2.9706	2.8227	2.3921	2.3970	1.8499	3.0146	3.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.437	H1	C4	H3	116.862
C2	C4	H3	121.700	C2	C6	H5	110.144
C2	C6	C9	114.544	C2	C6	H11	109.845
C4	C2	C6	124.794	C4	C2	H10	119.546
H5	C6	C9	108.174	H5	C6	H11	106.908
C6	C2	H10	115.660	C6	C9	H7	111.456
C6	C9	H8	111.991	C6	C9	Cl12	112.472
H7	C9	H8	109.657	H7	C9	Cl12	105.285
H8	C9	Cl12	105.612	C9	C6	H11	106.906

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

using model chemistry: BLYP/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	H	0.003
2	C	-0.051
3	H	-0.009
4	C	0.046
5	H	0.023
6	C	0.077
7	H	0.049
8	H	0.056
9	C	-0.017
10	H	-0.022
11	H	-0.004
12	Cl	-0.151

	x	y	z	Total
	1.195	1.420	-0.225	1.870
CHELPG
AIM
ESP

	x	y	z
x	11.107	0.350	-1.022
y	0.350	8.020	-0.161
z	-1.022	-0.161	5.743

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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