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	hartrees
Energy at 0K	-616.840690
Energy at 298.15K	-616.848086
HF Energy	-616.840690
Nuclear repulsion energy	207.564447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3102	12.75
2	A	3175	3036	2.30
3	A	3175	3035	8.17
4	A	3153	3014	10.15
5	A	3115	2978	23.15
6	A	3091	2955	5.97
7	A	3049	2915	16.07
8	A	1741	1664	9.25
9	A	1500	1434	4.50
10	A	1480	1415	13.86
11	A	1463	1399	3.82
12	A	1370	1310	1.78
13	A	1345	1286	11.65
14	A	1338	1280	22.39
15	A	1275	1219	0.23
16	A	1200	1147	0.07
17	A	1144	1094	4.19
18	A	1068	1021	12.93
19	A	1044	998	4.91
20	A	1011	966	4.53
21	A	982	939	45.88
22	A	916	876	16.11
23	A	830	793	4.88
24	A	686	656	23.63
25	A	682	652	14.38
26	A	462	442	2.16
27	A	365	349	0.36
28	A	257	245	1.68
29	A	127	122	1.96
30	A	86	82	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	3.237	-1.291	-0.415
C2	1.429	-0.425	0.206
H3	3.172	0.554	-0.446
C4	2.672	-0.385	-0.241
H5	0.297	0.834	1.511
C6	0.587	0.787	0.458
H7	-1.204	1.781	-0.241
H8	-0.441	0.734	-1.450
C9	-0.672	0.847	-0.395
H10	0.963	-1.383	0.402
H11	1.169	1.688	0.244
Cl12	-1.841	-0.462	0.013

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0990	1.8468	1.0815	4.1068	3.4796	5.4033	4.3249	4.4561	2.4184	3.6859	5.1626
C2	2.0990		2.1023	1.3218	2.1367	1.4974	3.4642	2.7544	2.5289	1.0838	2.1287	3.2757
H3	1.8468	2.1023		1.0837	3.4882	2.7483	4.5492	3.7545	3.8556	3.0580	2.4024	5.1348
C4	1.0815	1.3218	1.0837		3.1930	2.4928	4.4410	3.5230	3.5680	2.0812	2.6065	4.5207
H5	4.1068	2.1367	3.4882	3.1930		1.0925	2.4938	3.0534	2.1379	2.5665	1.7589	2.9143
C6	3.4796	1.4974	2.7483	2.4928	1.0925		2.1642	2.1686	1.5220	2.2036	1.0932	2.7663
H7	5.4033	3.4642	4.5492	4.4410	2.4938	2.1642		1.7727	1.0861	3.8886	2.4237	2.3461
H8	4.3249	2.7544	3.7545	3.5230	3.0534	2.1686	1.7727		1.0866	3.1436	2.5246	2.3515
C9	4.4561	2.5289	3.8556	3.5680	2.1379	1.5220	1.0861	1.0866		2.8776	2.1225	1.8014
H10	2.4184	1.0838	3.0580	2.0812	2.5665	2.2036	3.8886	3.1436	2.8776		3.0819	2.9759
H11	3.6859	2.1287	2.4024	2.6065	1.7589	1.0932	2.4237	2.5246	2.1225	3.0819		3.7058
Cl12	5.1626	3.2757	5.1348	4.5207	2.9143	2.7663	2.3461	2.3515	1.8014	2.9759	3.7058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.388	H1	C4	H3	117.079
C2	C4	H3	121.532	C2	C6	H5	110.198
C2	C6	C9	113.761	C2	C6	H11	109.518
C4	C2	C6	124.199	C4	C2	H10	119.477
H5	C6	C9	108.592	H5	C6	H11	107.164
C6	C2	H10	116.321	C6	C9	H7	111.050
C6	C9	H8	111.373	C6	C9	Cl12	112.415
H7	C9	H8	109.354	H7	C9	Cl12	106.017
H8	C9	Cl12	106.378	C9	C6	H11	107.365

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.117
2	C	-0.100
3	H	0.112
4	C	-0.296
5	H	0.114
6	C	-0.157
7	H	0.122
8	H	0.120
9	C	-0.101
10	H	0.144
11	H	0.100
12	Cl	-0.175

	x	y	z	Total
	1.264	1.512	-0.273	1.989
CHELPG
AIM
ESP

	x	y	z
x	11.402	0.358	-0.824
y	0.358	8.272	-0.139
z	-0.824	-0.139	6.614

<r²>	198.928
(<r²>)^1/2	14.104

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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