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	hartrees
Energy at 0K	-616.742476
Energy at 298.15K	-616.749565
Nuclear repulsion energy	203.745925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3140	16.25
2	A	3081	3075	3.82
3	A	3079	3073	7.62
4	A	3056	3050	11.67
5	A	3014	3008	23.10
6	A	2980	2974	8.81
7	A	2941	2935	18.21
8	A	1643	1640	9.82
9	A	1419	1417	2.72
10	A	1413	1410	10.22
11	A	1397	1394	3.74
12	A	1299	1297	3.20
13	A	1278	1276	0.28
14	A	1257	1255	38.11
15	A	1209	1207	0.90
16	A	1128	1126	0.10
17	A	1087	1085	4.94
18	A	995	993	5.18
19	A	984	983	15.92
20	A	956	954	3.18
21	A	921	919	39.66
22	A	863	862	18.37
23	A	789	787	4.38
24	A	640	638	12.00
25	A	607	606	32.84
26	A	440	439	2.54
27	A	341	340	0.59
28	A	238	237	1.87
29	A	110	110	2.08
30	A	69	69	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.306	-1.312	-0.408
C2	1.457	-0.429	0.191
H3	3.259	0.557	-0.413
C4	2.735	-0.392	-0.232
H5	0.305	0.823	1.527
C6	0.600	0.789	0.459
H7	-1.216	1.814	-0.224
H8	-0.458	0.751	-1.472
C9	-0.674	0.871	-0.399
H10	0.974	-1.403	0.361
H11	1.184	1.709	0.253
Cl12	-1.886	-0.469	0.015

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1351	1.8696	1.0970	4.1612	3.5341	5.5004	4.4222	4.5396	2.4577	3.7508	5.2775
C2	2.1351		2.1412	1.3468	2.1640	1.5134	3.5139	2.7969	2.5648	1.1000	2.1571	3.3475
H3	1.8696	2.1412		1.0993	3.5442	2.8075	4.6514	3.8692	3.9450	3.1083	2.4645	5.2635
C4	1.0970	1.3468	1.0993		3.2370	2.5358	4.5250	3.6108	3.6392	2.1152	2.6563	4.6282
H5	4.1612	2.1640	3.5442	3.2370		1.1084	2.5221	3.0953	2.1606	2.6011	1.7842	2.9588
C6	3.5341	1.5134	2.8075	2.5358	1.1084		2.1946	2.2025	1.5382	2.2259	1.1096	2.8215
H7	5.5004	3.5139	4.6514	4.5250	2.5221	2.1946		1.8057	1.1013	3.9353	2.4494	2.3913
H8	4.4222	2.7969	3.8692	3.6108	3.0953	2.2025	1.8057		1.1014	3.1699	2.5671	2.3957
C9	4.5396	2.5648	3.9450	3.6392	2.1606	1.5382	1.1013	1.1014		2.9093	2.1400	1.8539
H10	2.4577	1.1000	3.1083	2.1152	2.6011	2.2259	3.9353	3.1699	2.9093		3.1216	3.0284
H11	3.7508	2.1571	2.4645	2.6563	1.7842	1.1096	2.4494	2.5671	2.1400	3.1216		3.7721
Cl12	5.2775	3.3475	5.2635	4.6282	2.9588	2.8215	2.3913	2.3957	1.8539	3.0284	3.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.449	H1	C4	H3	116.697
C2	C4	H3	121.854	C2	C6	H5	110.300
C2	C6	C9	114.378	C2	C6	H11	109.684
C4	C2	C6	124.792	C4	C2	H10	119.307
H5	C6	C9	108.347	H5	C6	H11	107.103
C6	C2	H10	115.900	C6	C9	H7	111.421
C6	C9	H8	112.042	C6	C9	Cl12	112.234
H7	C9	H8	110.126	H7	C9	Cl12	105.173
H8	C9	Cl12	105.474	C9	C6	H11	106.725

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

using model chemistry: BLYP/aug-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
1	H	-0.601
2	C	1.624
3	H	-0.675
4	C	0.612
5	H	-0.407
6	C	1.081
7	H	-0.296
8	H	-0.307
9	C	0.355
10	H	-0.835
11	H	-0.467
12	Cl	-0.084

	x	y	z	Total
	1.353	1.539	-0.243	2.064
CHELPG
AIM
ESP

	x	y	z
x	13.334	0.248	-0.654
y	0.248	9.645	-0.056
z	-0.654	-0.056	8.352

<r²>	206.825
(<r²>)^1/2	14.381

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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