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	hartrees
Energy at 0K	-616.746099
Energy at 298.15K	-616.753073
Nuclear repulsion energy	209.193285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3148	11.71
2	A	3078	3073	6.88
3	A	3063	3057	10.61
4	A	3056	3050	13.69
5	A	3035	3029	15.96
6	A	3024	3018	1.43
7	A	2961	2955	15.50
8	A	1636	1633	2.18
9	A	1429	1426	1.55
10	A	1422	1419	9.08
11	A	1408	1405	7.46
12	A	1349	1346	6.07
13	A	1287	1285	2.23
14	A	1272	1270	2.30
15	A	1191	1189	15.10
16	A	1148	1146	18.58
17	A	1063	1061	3.68
18	A	996	994	28.67
19	A	976	974	12.78
20	A	945	943	9.01
21	A	928	926	32.56
22	A	837	836	8.92
23	A	681	679	32.90
24	A	575	574	24.36
25	A	431	430	12.50
26	A	309	308	1.35
27	A	294	294	2.32
28	A	266	266	6.70
29	A	234	234	0.20
30	A	102	102	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	3.228	-0.805	0.438
C2	1.218	-0.087	0.429
H3	2.450	-0.584	-1.248
C4	2.354	-0.512	-0.156
H5	0.159	0.267	-1.415
C6	0.003	0.366	-0.329
H7	-0.685	1.851	1.120
H8	-1.393	2.036	-0.519
H9	0.316	2.503	-0.220
C10	-0.477	1.775	0.038
H11	1.146	-0.035	1.526
Cl12	-1.401	-0.852	0.025

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1349	1.8704	1.0967	3.7422	3.5157	4.7786	5.5080	4.4560	4.5325	2.4723	4.6478
C2	2.1349		2.1396	1.3472	2.1561	1.5016	2.8026	3.4955	2.8180	2.5477	1.1004	2.7579
H3	1.8704	2.1396		1.0985	2.4491	2.7807	4.6223	4.7072	3.8908	3.9729	3.1140	4.0643
C4	1.0967	1.3472	1.0985		2.6479	2.5156	4.0562	4.5457	3.6401	3.6448	2.1254	3.7747
H5	3.7422	2.1561	2.4491	2.6479		1.1023	3.1068	2.5180	2.5401	2.1889	3.1173	2.3999
C6	3.5157	1.5016	2.7807	2.5156	1.1023		2.1861	2.1846	2.1622	1.5329	2.2152	1.8919
H7	4.7786	2.8026	4.6223	4.0562	3.1068	2.1861		1.7948	1.7951	1.1043	2.6599	3.0031
H8	5.5080	3.4955	4.7072	4.5457	2.5180	2.1846	1.7948		1.7964	1.1032	3.8619	2.9381
H9	4.4560	2.8180	3.8908	3.6401	2.5401	2.1622	1.7951	1.7964		1.1071	3.1902	3.7763
C10	4.5325	2.5477	3.9729	3.6448	2.1889	1.5329	1.1043	1.1032	1.1071		2.8500	2.7842
H11	2.4723	1.1004	3.1140	2.1254	3.1173	2.2152	2.6599	3.8619	3.1902	2.8500		3.0674
Cl12	4.6478	2.7579	4.0643	3.7747	2.3999	1.8919	3.0031	2.9381	3.7763	2.7842	3.0674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.409	H1	C4	H3	116.870
C2	C4	H3	121.720	C2	C6	H5	110.861
C2	C6	C10	114.190	C2	C6	Cl12	108.170
C4	C2	C6	123.932	C4	C2	H11	120.195
H5	C6	C10	111.281	H5	C6	Cl12	103.379
C6	C2	H11	115.861	C6	C10	H7	110.938
C6	C10	H8	110.884	C6	C10	H9	108.908
H7	C10	H8	108.793	H7	C10	H9	108.531
H8	C10	H9	108.729	C10	C6	Cl12	108.312

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-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	-0.600
2	C	1.676
3	H	-0.680
4	C	0.642
5	H	-0.558
6	C	0.365
7	H	-0.252
8	H	-0.321
9	H	-0.286
10	C	1.004
11	H	-0.799
12	Cl	-0.191

	x	y	z	Total
	1.708	1.578	-0.319	2.347
CHELPG
AIM
ESP

	x	y	z
x	13.242	-0.201	-0.486
y	-0.201	10.098	0.102
z	-0.486	0.102	8.792

<r²>	179.785
(<r²>)^1/2	13.408

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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