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	hartrees
Energy at 0K	-613.334050
Energy at 298.15K	-613.341219
Nuclear repulsion energy	203.966466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3136	13.43
2	A	3133	3105	5.00
3	A	3101	3073	1.69
4	A	3078	3050	7.11
5	A	3057	3029	13.17
6	A	3016	2989	4.32
7	A	2969	2942	9.25
8	A	1668	1653	5.26
9	A	1476	1462	4.54
10	A	1470	1456	16.94
11	A	1456	1443	3.37
12	A	1340	1327	2.02
13	A	1315	1303	1.06
14	A	1294	1283	26.65
15	A	1239	1228	5.65
16	A	1160	1149	0.54
17	A	1117	1106	4.03
18	A	1013	1004	18.65
19	A	1010	1001	4.81
20	A	966	957	3.25
21	A	927	918	52.92
22	A	887	879	21.64
23	A	797	790	6.33
24	A	654	648	15.81
25	A	595	589	32.04
26	A	450	446	3.34
27	A	350	347	0.92
28	A	243	241	2.61
29	A	119	118	2.84
30	A	78	77	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	3.214	-1.372	-0.419
C2	1.405	-0.430	0.193
H3	3.235	0.491	-0.396
C4	2.678	-0.438	-0.229
H5	0.296	0.868	1.526
C6	0.608	0.828	0.465
H7	-1.220	1.846	-0.237
H8	-0.418	0.789	-1.482
C9	-0.641	0.930	-0.416
H10	0.860	-1.368	0.351
H11	1.233	1.721	0.260
Cl12	-1.853	-0.489	0.019

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1296	1.8637	1.0940	4.1612	3.5233	5.4819	4.3585	4.4903	2.4770	3.7350	5.1619
C2	2.1296		2.1312	1.3407	2.1660	1.5137	3.5007	2.7593	2.5309	1.0967	2.1584	3.2629
H3	1.8637	2.1312		1.0961	3.5313	2.7843	4.6585	3.8225	3.9005	3.1071	2.4386	5.1975
C4	1.0940	1.3407	1.0961		3.2338	2.5233	4.5174	3.5580	3.5944	2.1228	2.6429	4.5374
H5	4.1612	2.1660	3.5313	3.2338		1.1069	2.5223	3.0920	2.1565	2.5880	1.7914	2.9544
C6	3.5233	1.5137	2.7843	2.5233	1.1069		2.2067	2.2006	1.5315	2.2134	1.1089	2.8265
H7	5.4819	3.5007	4.6585	4.5174	2.5223	2.2067		1.8190	1.0984	3.8733	2.5057	2.4334
H8	4.3585	2.7593	3.8225	3.5580	3.0920	2.2006	1.8190		1.0981	3.1057	2.5743	2.4378
C9	4.4903	2.5309	3.9005	3.5944	2.1565	1.5315	1.0984	1.0981		2.8497	2.1434	1.9159
H10	2.4770	1.0967	3.1071	2.1228	2.5880	2.2134	3.8733	3.1057	2.8497		3.1126	2.8706
H11	3.7350	2.1584	2.4386	2.6429	1.7914	1.1089	2.5057	2.5743	2.1434	3.1126		3.8032
Cl12	5.1619	3.2629	5.1975	4.5374	2.9544	2.8265	2.4334	2.4378	1.9159	2.8706	3.8032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.687	H1	C4	H3	116.641
C2	C4	H3	121.671	C2	C6	H5	110.524
C2	C6	C9	112.424	C2	C6	H11	109.811
C4	C2	C6	124.145	C4	C2	H10	120.808
H5	C6	C9	108.573	H5	C6	H11	107.896
C6	C2	H10	115.041	C6	C9	H7	113.058
C6	C9	H8	112.576	C6	C9	Cl12	109.648
H7	C9	H8	111.811	H7	C9	Cl12	104.367
H8	C9	Cl12	104.687	C9	C6	H11	107.464

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

using model chemistry: PBEPBE/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	0.203
2	C	-0.158
3	H	0.191
4	C	-0.397
5	H	0.247
6	C	-0.472
7	H	0.265
8	H	0.271
9	C	-0.540
10	H	0.225
11	H	0.230
12	Cl	-0.063

	x	y	z	Total
	1.691	1.815	-0.363	2.507
CHELPG
AIM
ESP

	x	y	z
x	9.852	0.614	-1.123
y	0.614	7.132	-0.129
z	-1.123	-0.129	4.533

<r²>	202.174
(<r²>)^1/2	14.219

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

using model chemistry: PBEPBE/3-21G

States and conformations

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