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	hartrees
Energy at 0K	-613.654334
Energy at 298.15K	-613.661631
Nuclear repulsion energy	205.104186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3116	12.71
2	A	3215	3090	3.77
3	A	3183	3060	1.35
4	A	3155	3033	6.51
5	A	3138	3016	11.48
6	A	3096	2976	3.75
7	A	3049	2931	9.30
8	A	1723	1656	5.49
9	A	1519	1460	5.64
10	A	1514	1456	17.93
11	A	1499	1441	4.05
12	A	1385	1331	2.46
13	A	1356	1303	0.68
14	A	1338	1286	28.64
15	A	1282	1232	4.76
16	A	1200	1153	0.67
17	A	1151	1107	3.49
18	A	1054	1013	14.79
19	A	1040	999	5.16
20	A	997	959	6.31
21	A	977	939	59.53
22	A	916	880	21.90
23	A	820	788	5.65
24	A	677	650	17.05
25	A	616	592	34.13
26	A	463	445	3.23
27	A	361	347	0.94
28	A	250	240	2.61
29	A	122	117	2.92
30	A	79	76	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.202	-1.357	-0.417
C2	1.403	-0.428	0.192
H3	3.215	0.492	-0.401
C4	2.666	-0.431	-0.230
H5	0.294	0.856	1.518
C6	0.604	0.820	0.464
H7	-1.209	1.831	-0.241
H8	-0.416	0.779	-1.471
C9	-0.639	0.919	-0.414
H10	0.871	-1.364	0.355
H11	1.221	1.709	0.265
Cl12	-1.846	-0.484	0.018

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1137	1.8492	1.0861	4.1339	3.5020	5.4456	4.3313	4.4642	2.4550	3.7130	5.1419
C2	2.1137		2.1173	1.3312	2.1527	1.5073	3.4815	2.7448	2.5204	1.0883	2.1465	3.2550
H3	1.8492	2.1173		1.0879	3.5132	2.7701	4.6257	3.7965	3.8775	3.0840	2.4288	5.1722
C4	1.0861	1.3312	1.0879		3.2142	2.5094	4.4873	3.5357	3.5743	2.1053	2.6288	4.5196
H5	4.1339	2.1527	3.5132	3.2142		1.0984	2.5110	3.0728	2.1458	2.5711	1.7767	2.9370
C6	3.5020	1.5073	2.7701	2.5094	1.0984		2.1928	2.1881	1.5249	2.2032	1.1002	2.8119
H7	5.4456	3.4815	4.6257	4.4873	2.5110	2.1928		1.8032	1.0900	3.8592	2.4858	2.4154
H8	4.3313	2.7448	3.7965	3.5357	3.0728	2.1881	1.8032		1.0897	3.0954	2.5611	2.4209
C9	4.4642	2.5204	3.8775	3.5743	2.1458	1.5249	1.0900	1.0897		2.8429	2.1317	1.9011
H10	2.4550	1.0883	3.0840	2.1053	2.5711	2.2032	3.8592	3.0954	2.8429		3.0942	2.8765
H11	3.7130	2.1465	2.4288	2.6288	1.7767	1.1002	2.4858	2.5611	2.1317	3.0942		3.7792
Cl12	5.1419	3.2550	5.1722	4.5196	2.9370	2.8119	2.4154	2.4209	1.9011	2.8765	3.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.623	H1	C4	H3	116.554
C2	C4	H3	121.822	C2	C6	H5	110.427
C2	C6	C9	112.446	C2	C6	H11	109.831
C4	C2	C6	124.157	C4	C2	H10	120.621
H5	C6	C9	108.672	H5	C6	H11	107.823
C6	C2	H10	115.219	C6	C9	H7	112.927
C6	C9	H8	112.564	C6	C9	Cl12	109.833
H7	C9	H8	111.636	H7	C9	Cl12	104.414
H8	C9	Cl12	104.811	C9	C6	H11	107.492

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

using model chemistry: B3PW91/3-21G

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	0.215
2	C	-0.178
3	H	0.203
4	C	-0.418
5	H	0.257
6	C	-0.493
7	H	0.276
8	H	0.282
9	C	-0.559
10	H	0.241
11	H	0.240
12	Cl	-0.066

	x	y	z	Total
	1.756	1.867	-0.386	2.592
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	200.503
(<r²>)^1/2	14.160

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

using model chemistry: B3PW91/3-21G

States and conformations

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