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	hartrees
Energy at 0K	-616.825239
Energy at 298.15K	-616.832536
Nuclear repulsion energy	207.018316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3123	12.32
2	A	3190	3057	2.79
3	A	3183	3050	5.95
4	A	3160	3029	9.23
5	A	3115	2986	24.97
6	A	3099	2970	3.66
7	A	3051	2924	15.43
8	A	1729	1657	10.29
9	A	1463	1402	3.16
10	A	1457	1396	14.18
11	A	1437	1377	4.77
12	A	1349	1293	0.90
13	A	1318	1263	8.34
14	A	1305	1251	27.52
15	A	1255	1203	0.39
16	A	1178	1129	0.30
17	A	1134	1087	5.62
18	A	1045	1002	4.95
19	A	1030	987	15.79
20	A	999	957	3.61
21	A	961	921	45.12
22	A	903	865	16.18
23	A	821	787	6.46
24	A	681	653	24.44
25	A	666	639	14.47
26	A	456	437	2.36
27	A	353	338	0.41
28	A	248	237	1.75
29	A	120	115	2.18
30	A	77	73	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.256	-1.302	-0.399
C2	1.423	-0.421	0.186
H3	3.212	0.556	-0.401
C4	2.691	-0.387	-0.226
H5	0.296	0.830	1.510
C6	0.582	0.790	0.448
H7	-1.225	1.790	-0.220
H8	-0.465	0.750	-1.460
C9	-0.683	0.856	-0.393
H10	0.939	-1.386	0.351
H11	1.164	1.700	0.234
Cl12	-1.839	-0.469	0.017

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1161	1.8581	1.0891	4.1169	3.4992	5.4475	4.3797	4.4913	2.4365	3.7134	5.1795
C2	2.1161		2.1209	1.3335	2.1416	1.4976	3.4738	2.7650	2.5301	1.0922	2.1368	3.2672
H3	1.8581	2.1209		1.0913	3.4970	2.7736	4.6096	3.8313	3.9066	3.0824	2.4309	5.1711
C4	1.0891	1.3335	1.0913		3.1983	2.5076	4.4809	3.5743	3.5996	2.0974	2.6267	4.5375
H5	4.1169	2.1416	3.4970	3.1983		1.1001	2.4956	3.0666	2.1399	2.5820	1.7708	2.9114
C6	3.4992	1.4976	2.7736	2.5076	1.1001		2.1709	2.1768	1.5206	2.2074	1.1004	2.7631
H7	5.4475	3.4738	4.6096	4.4809	2.4956	2.1709		1.7882	1.0939	3.8856	2.4334	2.3529
H8	4.3797	2.7650	3.8313	3.5743	3.0666	2.1768	1.7882		1.0942	3.1326	2.5344	2.3572
C9	4.4913	2.5301	3.9066	3.5996	2.1399	1.5206	1.0939	1.0942		2.8654	2.1247	1.8058
H10	2.4365	1.0922	3.0824	2.0974	2.5820	2.2074	3.8856	3.1326	2.8654		3.0959	2.9448
H11	3.7134	2.1368	2.4309	2.6267	1.7708	1.1004	2.4334	2.5344	2.1247	3.0959		3.7104
Cl12	5.1795	3.2672	5.1711	4.5375	2.9114	2.7631	2.3529	2.3572	1.8058	2.9448	3.7104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.403	H1	C4	H3	116.904
C2	C4	H3	121.692	C2	C6	H5	110.123
C2	C6	C9	113.919	C2	C6	H11	109.727
C4	C2	C6	124.585	C4	C2	H10	119.355
H5	C6	C9	108.417	H5	C6	H11	107.165
C6	C2	H10	116.060	C6	C9	H7	111.220
C6	C9	H8	111.676	C6	C9	Cl12	112.055
H7	C9	H8	109.619	H7	C9	Cl12	105.850
H8	C9	Cl12	106.137	C9	C6	H11	107.236

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

using model chemistry: mPW1PW91/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	-0.365
2	C	1.279
3	H	-0.417
4	C	0.238
5	H	-0.134
6	C	0.486
7	H	-0.053
8	H	-0.059
9	C	-0.106
10	H	-0.587
11	H	-0.204
12	Cl	-0.077

	x	y	z	Total
	1.271	1.543	-0.259	2.016
CHELPG
AIM
ESP

	x	y	z
x	12.405	0.212	-0.630
y	0.212	9.041	-0.057
z	-0.630	-0.057	7.886

<r²>	199.855
(<r²>)^1/2	14.137

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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