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	hartrees
Energy at 0K	-616.713766
Energy at 298.15K	-616.721039
Nuclear repulsion energy	206.778700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3113	15.45
2	A	3179	3047	3.75
3	A	3173	3041	8.89
4	A	3157	3026	10.24
5	A	3108	2978	25.82
6	A	3090	2961	5.08
7	A	3044	2917	17.04
8	A	1736	1664	5.72
9	A	1491	1429	2.91
10	A	1478	1416	12.52
11	A	1457	1396	2.75
12	A	1364	1307	1.47
13	A	1336	1281	32.43
14	A	1317	1263	9.74
15	A	1267	1214	0.12
16	A	1192	1143	0.08
17	A	1139	1091	4.17
18	A	1045	1001	8.44
19	A	1034	991	9.74
20	A	1004	962	5.53
21	A	948	908	40.66
22	A	906	868	17.32
23	A	822	788	5.42
24	A	677	649	26.84
25	A	668	640	13.33
26	A	454	435	2.30
27	A	355	341	0.41
28	A	247	236	1.91
29	A	122	117	2.38
30	A	77	74	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.258	-1.299	-0.402
C2	1.432	-0.422	0.202
H3	3.199	0.549	-0.445
C4	2.689	-0.389	-0.238
H5	0.302	0.843	1.512
C6	0.587	0.792	0.453
H7	-1.220	1.789	-0.224
H8	-0.458	0.753	-1.454
C9	-0.682	0.854	-0.390
H10	0.956	-1.382	0.399
H11	1.165	1.699	0.233
Cl12	-1.844	-0.469	0.013

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1141	1.8503	1.0861	4.1220	3.4986	5.4427	4.3738	4.4900	2.4382	3.7118	5.1862
C2	2.1141		2.1177	1.3320	2.1433	1.5002	3.4786	2.7738	2.5389	1.0892	2.1381	3.2820
H3	1.8503	2.1177		1.0881	3.5085	2.7730	4.5949	3.7995	3.8933	3.0775	2.4333	5.1655
C4	1.0861	1.3320	1.0881		3.2057	2.5082	4.4747	3.5621	3.5959	2.0957	2.6280	4.5409
H5	4.1220	2.1433	3.5085	3.2057		1.0980	2.4953	3.0638	2.1423	2.5725	1.7643	2.9289
C6	3.4986	1.5002	2.7730	2.5082	1.0980		2.1718	2.1751	1.5247	2.2057	1.0980	2.7739
H7	5.4427	3.4786	4.5949	4.4747	2.4953	2.1718		1.7798	1.0917	3.8961	2.4298	2.3547
H8	4.3738	2.7738	3.7995	3.5621	3.0638	2.1751	1.7798		1.0917	3.1610	2.5256	2.3589
C9	4.4900	2.5389	3.8933	3.5959	2.1423	1.5247	1.0917	1.0917		2.8820	2.1246	1.8065
H10	2.4382	1.0892	3.0775	2.0957	2.5725	2.2057	3.8961	3.1610	2.8820		3.0926	2.9711
H11	3.7118	2.1381	2.4333	2.6280	1.7643	1.0980	2.4298	2.5256	2.1246	3.0926		3.7155
Cl12	5.1862	3.2820	5.1655	4.5409	2.9289	2.7739	2.3547	2.3589	1.8065	2.9711	3.7155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.588	H1	C4	H3	116.639
C2	C4	H3	121.772	C2	C6	H5	110.197
C2	C6	C9	114.131	C2	C6	H11	109.788
C4	C2	C6	124.540	C4	C2	H10	119.552
H5	C6	C9	108.433	H5	C6	H11	106.916
C6	C2	H10	115.908	C6	C9	H7	111.128
C6	C9	H8	111.401	C6	C9	Cl12	112.474
H7	C9	H8	109.211	H7	C9	Cl12	106.027
H8	C9	Cl12	106.334	C9	C6	H11	107.085

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

using model chemistry: B3PW91/6-31G**

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	0.130
2	C	-0.049
3	H	0.119
4	C	-0.295
5	H	0.160
6	C	-0.284
7	H	0.181
8	H	0.187
9	C	-0.342
10	H	0.140
11	H	0.141
12	Cl	-0.088

	x	y	z	Total
	1.359	1.526	-0.283	2.063
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	199.910
(<r²>)^1/2	14.139

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

using model chemistry: B3PW91/6-31G**

States and conformations

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