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	hartrees
Energy at 0K	-615.042562
Energy at 298.15K	-615.050141
Nuclear repulsion energy	207.003931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3386	3075	17.17
2	A	3328	3022	2.83
3	A	3325	3020	12.07
4	A	3294	2991	11.45
5	A	3258	2959	30.89
6	A	3227	2930	11.21
7	A	3184	2891	23.39
8	A	1862	1690	6.76
9	A	1591	1444	2.37
10	A	1579	1434	13.71
11	A	1556	1413	3.98
12	A	1476	1340	2.55
13	A	1431	1299	43.25
14	A	1411	1282	13.05
15	A	1358	1233	0.19
16	A	1273	1156	0.23
17	A	1213	1101	4.01
18	A	1134	1030	12.23
19	A	1106	1004	3.44
20	A	1072	973	6.40
21	A	1060	962	45.50
22	A	969	880	17.62
23	A	873	793	2.44
24	A	720	653	13.57
25	A	702	638	45.93
26	A	486	441	2.45
27	A	382	347	0.58
28	A	266	241	1.95
29	A	137	125	2.56
30	A	86	78	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	3.254	-1.290	-0.402
C2	1.438	-0.425	0.200
H3	3.188	0.554	-0.449
C4	2.684	-0.384	-0.239
H5	0.300	0.826	1.511
C6	0.585	0.788	0.457
H7	-1.217	1.783	-0.220
H8	-0.461	0.752	-1.450
C9	-0.679	0.855	-0.391
H10	0.975	-1.386	0.398
H11	1.161	1.693	0.245
Cl12	-1.845	-0.467	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1000	1.8459	1.0829	4.1072	3.4901	5.4280	4.3663	4.4794	2.4165	3.7016	5.1816
C2	2.1000		2.1078	1.3224	2.1401	1.5047	3.4779	2.7767	2.5425	1.0848	2.1365	3.2885
H3	1.8459	2.1078		1.0848	3.5016	2.7665	4.5790	3.7889	3.8790	3.0620	2.4271	5.1566
C4	1.0829	1.3224	1.0848		3.1962	2.5032	4.4625	3.5563	3.5871	2.0810	2.6211	4.5374
H5	4.1072	2.1401	3.5016	3.1962		1.0931	2.4926	3.0585	2.1390	2.5672	1.7597	2.9190
C6	3.4901	1.5047	2.7665	2.5032	1.0931		2.1665	2.1750	1.5228	2.2096	1.0937	2.7709
H7	5.4280	3.4779	4.5790	4.4625	2.4926	2.1665		1.7741	1.0863	3.9025	2.4244	2.3477
H8	4.3663	2.7767	3.7889	3.5563	3.0585	2.1750	1.7741		1.0866	3.1698	2.5279	2.3541
C9	4.4794	2.5425	3.8790	3.5871	2.1390	1.5228	1.0863	1.0866		2.8946	2.1194	1.8084
H10	2.4165	1.0848	3.0620	2.0810	2.5672	2.2096	3.9025	3.1698	2.8946		3.0886	2.9916
H11	3.7016	2.1365	2.4271	2.6211	1.7597	1.0937	2.4244	2.5279	2.1194	3.0886		3.7093
Cl12	5.1816	3.2885	5.1566	4.5374	2.9190	2.7709	2.3477	2.3541	1.8084	2.9916	3.7093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.315	H1	C4	H3	116.759
C2	C4	H3	121.925	C2	C6	H5	109.928
C2	C6	C9	114.238	C2	C6	H11	109.604
C4	C2	C6	124.482	C4	C2	H10	119.317
H5	C6	C9	108.597	H5	C6	H11	107.157
C6	C2	H10	116.201	C6	C9	H7	111.170
C6	C9	H8	111.837	C6	C9	Cl12	112.284
H7	C9	H8	109.463	H7	C9	Cl12	105.668
H8	C9	Cl12	106.111	C9	C6	H11	107.049

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	H	0.048	0.166
2	C	-0.147	-0.079
3	H	0.035	0.167
4	C	-0.019	-0.426
5	H	0.059	-0.020
6	C	0.002	0.204
7	H	0.083	0.064
8	H	0.087	0.060
9	C	-0.030	0.022
10	H	0.043	0.093
11	H	0.035	-0.014
12	Cl	-0.195	-0.236

	x	y	z	Total
	1.450	1.643	-0.316	2.214
CHELPG
AIM
ESP

	x	y	z
x	10.283	0.495	-1.123
y	0.495	7.321	-0.201
z	-1.123	-0.201	5.416

<r²>	200.230
(<r²>)^1/2	14.150

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

using model chemistry: HF/cc-pVDZ

States and conformations

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