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	hartrees
Energy at 0K	-615.093176
Energy at 298.15K	-615.100771
Nuclear repulsion energy	207.906114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3049	16.55
2	A	3303	3001	2.30
3	A	3292	2991	9.86
4	A	3273	2974	11.76
5	A	3235	2939	28.57
6	A	3196	2904	10.94
7	A	3161	2872	20.70
8	A	1839	1671	11.12
9	A	1611	1464	3.43
10	A	1600	1454	13.74
11	A	1575	1431	4.72
12	A	1483	1348	3.23
13	A	1445	1313	47.02
14	A	1425	1295	4.26
15	A	1366	1241	0.25
16	A	1285	1168	0.48
17	A	1216	1105	3.06
18	A	1145	1041	11.30
19	A	1108	1007	2.32
20	A	1076	978	49.03
21	A	1069	971	16.95
22	A	974	885	18.75
23	A	872	792	2.08
24	A	724	658	15.92
25	A	711	646	40.01
26	A	486	442	2.33
27	A	384	349	0.48
28	A	266	241	1.80
29	A	136	123	2.31
30	A	86	78	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	3.242	-1.277	-0.404
C2	1.437	-0.424	0.203
H3	3.169	0.550	-0.458
C4	2.674	-0.380	-0.242
H5	0.299	0.822	1.505
C6	0.583	0.785	0.458
H7	-1.207	1.770	-0.229
H8	-0.456	0.740	-1.441
C9	-0.678	0.845	-0.391
H10	0.985	-1.378	0.408
H11	1.154	1.684	0.247
Cl12	-1.840	-0.463	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0869	1.8296	1.0738	4.0883	3.4737	5.3954	4.3376	4.4580	2.4013	3.6816	5.1637
C2	2.0869		2.0940	1.3157	2.1312	1.5019	3.4628	2.7639	2.5375	1.0758	2.1272	3.2831
H3	1.8296	2.0940		1.0756	3.4876	2.7534	4.5486	3.7600	3.8589	3.0396	2.4174	5.1319
C4	1.0738	1.3157	1.0756		3.1845	2.4944	4.4372	3.5337	3.5727	2.0673	2.6102	4.5223
H5	4.0883	2.1312	3.4876	3.1845		1.0849	2.4837	3.0413	2.1330	2.5523	1.7475	2.9076
C6	3.4737	1.5019	2.7534	2.4944	1.0849		2.1555	2.1649	1.5220	2.2006	1.0854	2.7619
H7	5.3954	3.4628	4.5486	4.4372	2.4837	2.1555		1.7592	1.0775	3.8881	2.4099	2.3330
H8	4.3376	2.7639	3.7600	3.5337	3.0413	2.1649	1.7592		1.0777	3.1585	2.5162	2.3393
C9	4.4580	2.5375	3.8589	3.5727	2.1330	1.5220	1.0775	1.0777		2.8891	2.1136	1.7955
H10	2.4013	1.0758	3.0396	2.0673	2.5523	2.2006	3.8881	3.1585	2.8891		3.0709	2.9955
H11	3.6816	2.1272	2.4174	2.6102	1.7475	1.0854	2.4099	2.5162	2.1136	3.0709		3.6915
Cl12	5.1637	3.2831	5.1319	4.5223	2.9076	2.7619	2.3330	2.3393	1.7955	2.9955	3.6915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.376	H1	C4	H3	116.695
C2	C4	H3	121.928	C2	C6	H5	109.902
C2	C6	C9	114.102	C2	C6	H11	109.550
C4	C2	C6	124.446	C4	C2	H10	119.300
H5	C6	C9	108.653	H5	C6	H11	107.258
C6	C2	H10	116.254	C6	C9	H7	110.880
C6	C9	H8	111.622	C6	C9	Cl12	112.459
H7	C9	H8	109.426	H7	C9	Cl12	105.874
H8	C9	Cl12	106.313	C9	C6	H11	107.125

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.137
2	C	0.227
3	H	0.117
4	C	-0.516
5	H	0.144
6	C	0.138
7	H	0.156
8	H	0.181
9	C	-0.485
10	H	0.129
11	H	0.107
12	Cl	-0.334

	x	y	z	Total
	1.376	1.619	-0.290	2.144
CHELPG
AIM
ESP

	x	y	z
x	11.731	0.284	-0.720
y	0.284	8.427	-0.072
z	-0.720	-0.072	7.552

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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