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	hartrees
Energy at 0K	-615.031980
Energy at 298.15K	-615.039557
Nuclear repulsion energy	207.646064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3371	3052	19.16
2	A	3319	3005	3.06
3	A	3309	2996	11.52
4	A	3287	2977	12.17
5	A	3247	2940	29.50
6	A	3212	2909	11.29
7	A	3172	2873	22.26
8	A	1863	1687	5.71
9	A	1609	1457	2.10
10	A	1598	1447	11.38
11	A	1574	1425	3.64
12	A	1483	1343	3.56
13	A	1444	1308	47.86
14	A	1424	1290	9.25
15	A	1363	1234	0.18
16	A	1281	1160	0.23
17	A	1214	1099	3.16
18	A	1149	1040	9.97
19	A	1109	1004	1.72
20	A	1078	977	36.79
21	A	1069	968	12.28
22	A	970	879	18.47
23	A	871	789	1.88
24	A	725	657	13.21
25	A	711	644	41.33
26	A	484	439	2.34
27	A	383	347	0.48
28	A	264	239	1.74
29	A	136	123	2.46
30	A	84	76	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	3.243	-1.280	-0.407
C2	1.439	-0.424	0.208
H3	3.167	0.548	-0.471
C4	2.672	-0.383	-0.246
H5	0.296	0.829	1.508
C6	0.584	0.788	0.462
H7	-1.209	1.773	-0.234
H8	-0.451	0.739	-1.443
C9	-0.677	0.847	-0.393
H10	0.984	-1.377	0.423
H11	1.157	1.687	0.248
Cl12	-1.841	-0.464	0.011

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0894	1.8306	1.0756	4.0993	3.4781	5.4010	4.3345	4.4597	2.4083	3.6860	5.1658
C2	2.0894		2.0956	1.3152	2.1371	1.5041	3.4692	2.7658	2.5406	1.0775	2.1304	3.2862
H3	1.8306	2.0956		1.0773	3.4985	2.7561	4.5506	3.7508	3.8562	3.0443	2.4200	5.1318
C4	1.0756	1.3152	1.0773		3.1928	2.4960	4.4401	3.5277	3.5711	2.0704	2.6127	4.5216
H5	4.0993	2.1371	3.4985	3.1928		1.0868	2.4883	3.0458	2.1358	2.5531	1.7508	2.9122
C6	3.4781	1.5041	2.7561	2.4960	1.0868		2.1614	2.1682	1.5246	2.2015	1.0874	2.7663
H7	5.4010	3.4692	4.5506	4.4401	2.4883	2.1614		1.7629	1.0795	3.8941	2.4162	2.3375
H8	4.3345	2.7658	3.7508	3.5277	3.0458	2.1682	1.7629		1.0797	3.1648	2.5189	2.3440
C9	4.4597	2.5406	3.8562	3.5711	2.1358	1.5246	1.0795	1.0797		2.8935	2.1163	1.7997
H10	2.4083	1.0775	3.0443	2.0704	2.5531	2.2015	3.8941	3.1648	2.8935		3.0740	2.9975
H11	3.6860	2.1304	2.4200	2.6127	1.7508	1.0874	2.4162	2.5189	2.1163	3.0740		3.6976
Cl12	5.1658	3.2862	5.1318	4.5216	2.9122	2.7663	2.3375	2.3440	1.7997	2.9975	3.6976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.522	H1	C4	H3	116.488
C2	C4	H3	121.990	C2	C6	H5	110.105
C2	C6	C9	114.035	C2	C6	H11	109.538
C4	C2	C6	124.446	C4	C2	H10	119.508
H5	C6	C9	108.589	H5	C6	H11	107.275
C6	C2	H10	116.045	C6	C9	H7	111.040
C6	C9	H8	111.585	C6	C9	Cl12	112.378
H7	C9	H8	109.460	H7	C9	Cl12	105.823
H8	C9	Cl12	106.280	C9	C6	H11	107.045

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

using model chemistry: HF/6-31G(2df,p)

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	0.150
2	C	-0.061
3	H	0.140
4	C	-0.360
5	H	0.154
6	C	-0.265
7	H	0.177
8	H	0.179
9	C	-0.214
10	H	0.160
11	H	0.141
12	Cl	-0.200

	x	y	z	Total
	1.470	1.586	-0.313	2.185
CHELPG
AIM
ESP

	x	y	z
x	10.409	0.367	-1.053
y	0.367	7.441	-0.130
z	-1.053	-0.130	5.801

<r²>	198.985
(<r²>)^1/2	14.106

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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