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	hartrees
Energy at 0K	-615.021330
Energy at 298.15K	-615.028824
Nuclear repulsion energy	213.204757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3398	3067	16.83
2	A	3335	3010	5.75
3	A	3311	2989	15.05
4	A	3294	2973	19.88
5	A	3279	2960	17.25
6	A	3265	2947	14.24
7	A	3194	2883	20.94
8	A	1875	1693	1.06
9	A	1622	1464	1.27
10	A	1616	1459	6.42
11	A	1588	1433	10.37
12	A	1550	1399	3.18
13	A	1454	1312	2.01
14	A	1430	1291	1.95
15	A	1383	1249	42.35
16	A	1296	1169	12.50
17	A	1199	1082	2.76
18	A	1145	1034	34.54
19	A	1126	1016	8.39
20	A	1088	982	53.29
21	A	1058	955	2.61
22	A	939	848	15.32
23	A	785	708	47.68
24	A	688	621	26.16
25	A	489	442	9.59
26	A	348	314	1.57
27	A	329	297	1.19
28	A	307	277	4.08
29	A	274	247	0.23
30	A	105	95	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	3.183	-0.787	0.419
C2	1.199	-0.133	0.425
H3	2.435	-0.500	-1.229
C4	2.326	-0.488	-0.157
H5	0.148	0.248	-1.386
C6	-0.016	0.328	-0.322
H7	-0.643	1.818	1.111
H8	-1.329	2.034	-0.494
H9	0.364	2.429	-0.199
C10	-0.439	1.742	0.049
H11	1.114	-0.141	1.499
Cl12	-1.394	-0.811	0.019

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.0891	1.8320	1.0752	3.6803	3.4679	4.6804	5.3996	4.3212	4.4331	2.4226	4.5948
C2	2.0891		2.0965	1.3170	2.1287	1.4989	2.7697	3.4547	2.7660	2.5179	1.0780	2.7110
H3	1.8320	2.0965		1.0769	2.4115	2.7410	4.5076	4.5967	3.7316	3.8620	3.0523	4.0390
C4	1.0752	1.3170	1.0769		2.6072	2.4854	3.9677	4.4540	3.5160	3.5582	2.0821	3.7379
H5	3.6803	2.1287	2.4115	2.6072		1.0798	3.0537	2.4834	2.4922	2.1528	3.0679	2.3396
C6	3.4679	1.4989	2.7410	2.4854	1.0798		2.1604	2.1602	2.1387	1.5218	2.1939	1.8200
H7	4.6804	2.7697	4.5076	3.9677	3.0537	2.1604		1.7588	1.7615	1.0840	2.6600	2.9446
H8	5.3996	3.4547	4.5967	4.4540	2.4834	2.1602	1.7588		1.7635	1.0830	3.8307	2.8920
H9	4.3212	2.7660	3.7316	3.5160	2.4922	2.1387	1.7615	1.7635		1.0857	3.1706	3.6928
C10	4.4331	2.5179	3.8620	3.5582	2.1528	1.5218	1.0840	1.0830	1.0857		2.8390	2.7259
H11	2.4226	1.0780	3.0523	2.0821	3.0679	2.1939	2.6600	3.8307	3.1706	2.8390		2.9881
Cl12	4.5948	2.7110	4.0390	3.7379	2.3396	1.8200	2.9446	2.8920	3.6928	2.7259	2.9881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.353	H1	C4	H3	116.697
C2	C4	H3	121.949	C2	C6	H5	110.221
C2	C6	C10	112.931	C2	C6	Cl12	109.156
C4	C2	C6	123.794	C4	C2	H11	120.434
H5	C6	C10	110.533	H5	C6	Cl12	104.670
C6	C2	H11	115.760	C6	C10	H7	110.893
C6	C10	H8	110.934	C6	C10	H9	109.072
H7	C10	H8	108.507	H7	C10	H9	108.561
H8	C10	H9	108.817	C10	C6	Cl12	108.985

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)

using model chemistry: HF/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	CHELPG
1	H	0.140	0.161
2	C	-0.060	-0.116
3	H	0.131	0.161
4	C	-0.277	-0.367
5	H	0.178	0.059
6	C	-0.238	0.277
7	H	0.135	0.080
8	H	0.141	0.071
9	H	0.131	0.059
10	C	-0.318	-0.225
11	H	0.152	0.123
12	Cl	-0.114	-0.281

	x	y	z	Total
	1.904	1.634	-0.341	2.532
CHELPG
AIM
ESP

	x	y	z
x	9.897	-0.213	-0.791
y	-0.213	6.376	0.000
z	-0.791	0.000	6.323

<r²>	174.032
(<r²>)^1/2	13.192

All results from a given calculation for CH2CHCHClCH3 (1-Butene, 3-chloro-)

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

States and conformations

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)