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	hartrees
Energy at 0K	-41.672115
Energy at 298.15K	-41.679363
Nuclear repulsion energy	88.770734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3119	33.02
2	A	3153	3073	18.41
3	A	3131	3051	5.52
4	A	3095	3016	15.59
5	A	3067	2989	34.37
6	A	3034	2956	13.90
7	A	2983	2906	26.31
8	A	1675	1632	9.20
9	A	1492	1454	11.62
10	A	1488	1451	7.31
11	A	1465	1427	5.33
12	A	1368	1333	3.62
13	A	1329	1295	33.71
14	A	1320	1286	12.77
15	A	1258	1226	0.80
16	A	1171	1141	0.04
17	A	1137	1108	3.11
18	A	1042	1015	12.63
19	A	1030	1004	10.98
20	A	998	973	4.96
21	A	967	942	62.51
22	A	905	881	19.84
23	A	814	794	3.35
24	A	663	646	15.99
25	A	602	586	37.21
26	A	449	438	3.11
27	A	346	337	0.87
28	A	242	236	2.90
29	A	116	113	2.92
30	A	82	80	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	3.069	-1.149	-0.399
C2	1.143	-0.438	0.187
H3	2.870	0.695	-0.374
C4	2.426	-0.290	-0.218
H5	-0.104	0.723	1.522
C6	0.193	0.719	0.463
H7	-1.714	1.580	-0.222
H8	-0.869	0.592	-1.467
C9	-1.083	0.706	-0.402
H10	0.733	-1.438	0.335
H11	0.706	1.675	0.269
Cl12	-2.201	-0.781	0.031

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1346	1.8548	1.0884	4.1550	3.5362	5.5090	4.4359	4.5477	2.4648	3.7421	5.2997
C2	2.1346		2.1398	1.3535	2.1650	1.5225	3.5213	2.8009	2.5717	1.0912	2.1589	3.3651
H3	1.8548	2.1398		1.0909	3.5276	2.8053	4.6706	3.8962	3.9534	3.1012	2.4611	5.2963
C4	1.0884	1.3535	1.0909		3.2338	2.5436	4.5422	3.6323	3.6527	2.1191	2.6561	4.6595
H5	4.1550	2.1650	3.5276	3.2338		1.1001	2.5230	3.0881	2.1593	2.6045	1.7702	2.9800
C6	3.5362	1.5225	2.8053	2.5436	1.1001		2.2008	2.2060	1.5417	2.2277	1.1022	2.8570
H7	5.5090	3.5213	4.6706	4.5422	2.5230	2.2008		1.7996	1.0923	3.9252	2.4704	2.4231
H8	4.4359	2.8009	3.8962	3.6323	3.0881	2.2060	1.7996		1.0920	3.1525	2.5810	2.4294
C9	4.5477	2.5717	3.9534	3.6527	2.1593	1.5417	1.0923	1.0920		2.9056	2.1424	1.9091
H10	2.4648	1.0912	3.1012	2.1191	2.6045	2.2277	3.9252	3.1525	2.9056		3.1139	3.0224
H11	3.7421	2.1589	2.4611	2.6561	1.7702	1.1022	2.4704	2.5810	2.1424	3.1139		3.8121
Cl12	5.2997	3.3651	5.2963	4.6595	2.9800	2.8570	2.4231	2.4294	1.9091	3.0224	3.8121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.512	H1	C4	H3	116.665
C2	C4	H3	121.822	C2	C6	H5	110.243
C2	C6	C9	114.123	C2	C6	H11	109.642
C4	C2	C6	124.254	C4	C2	H10	119.803
H5	C6	C9	108.485	H5	C6	H11	106.986
C6	C2	H10	115.943	C6	C9	H7	112.211
C6	C9	H8	112.658	C6	C9	Cl12	111.324
H7	C9	H8	110.949	H7	C9	Cl12	104.344
H8	C9	Cl12	104.795	C9	C6	H11	107.078

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

using model chemistry: B3LYP/CEP-121G

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	0.127
2	C	0.151
3	H	0.134
4	C	-0.419
5	H	0.169
6	C	-0.352
7	H	0.204
8	H	0.200
9	C	-0.456
10	H	0.147
11	H	0.155
12	Cl	-0.059

	x	y	z	Total
	1.481	1.992	-0.363	2.509
CHELPG
AIM
ESP

	x	y	z
x	11.121	0.989	-1.041
y	0.989	8.168	-0.299
z	-1.041	-0.299	5.806

<r²>	140.643
(<r²>)^1/2	11.859

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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