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	hartrees
Energy at 0K	-616.704250
Energy at 298.15K	-616.711522
Nuclear repulsion energy	206.749107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3109	16.41
2	A	3182	3045	3.83
3	A	3176	3038	10.46
4	A	3163	3026	11.39
5	A	3113	2979	26.73
6	A	3090	2956	6.72
7	A	3046	2914	17.15
8	A	1740	1665	5.43
9	A	1507	1442	2.85
10	A	1495	1430	12.46
11	A	1471	1407	2.95
12	A	1375	1315	1.84
13	A	1349	1291	36.60
14	A	1327	1270	7.13
15	A	1277	1222	0.11
16	A	1202	1150	0.07
17	A	1145	1096	3.74
18	A	1049	1004	6.38
19	A	1037	992	12.46
20	A	1010	966	5.67
21	A	947	906	42.42
22	A	911	871	17.45
23	A	826	791	5.10
24	A	679	650	27.32
25	A	668	639	13.59
26	A	455	435	2.21
27	A	357	341	0.40
28	A	247	236	1.94
29	A	124	118	2.36
30	A	77	74	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	3.257	-1.300	-0.404
C2	1.432	-0.421	0.206
H3	3.196	0.548	-0.457
C4	2.686	-0.390	-0.241
H5	0.300	0.847	1.515
C6	0.586	0.793	0.455
H7	-1.219	1.790	-0.226
H8	-0.455	0.753	-1.455
C9	-0.681	0.854	-0.391
H10	0.959	-1.381	0.412
H11	1.165	1.701	0.234
Cl12	-1.844	-0.469	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1158	1.8503	1.0869	4.1275	3.5004	5.4423	4.3697	4.4888	2.4404	3.7136	5.1846
C2	2.1158		2.1196	1.3325	2.1450	1.5005	3.4793	2.7742	2.5392	1.0897	2.1391	3.2815
H3	1.8503	2.1196		1.0889	3.5164	2.7752	4.5921	3.7897	3.8896	3.0796	2.4354	5.1623
C4	1.0869	1.3325	1.0889		3.2106	2.5089	4.4728	3.5559	3.5931	2.0966	2.6289	4.5378
H5	4.1275	2.1450	3.5164	3.2106		1.0988	2.4956	3.0652	2.1434	2.5715	1.7657	2.9299
C6	3.5004	1.5005	2.7752	2.5089	1.0988		2.1722	2.1756	1.5254	2.2064	1.0989	2.7739
H7	5.4423	3.4793	4.5921	4.4728	2.4956	2.1722		1.7806	1.0924	3.8998	2.4298	2.3559
H8	4.3697	2.7742	3.7897	3.5559	3.0652	2.1756	1.7806		1.0923	3.1680	2.5249	2.3604
C9	4.4888	2.5392	3.8896	3.5931	2.1434	1.5254	1.0924	1.0923		2.8861	2.1254	1.8063
H10	2.4404	1.0897	3.0796	2.0966	2.5715	2.2064	3.8998	3.1680	2.8861		3.0941	2.9741
H11	3.7136	2.1391	2.4354	2.6289	1.7657	1.0989	2.4298	2.5249	2.1254	3.0941		3.7161
Cl12	5.1846	3.2815	5.1623	4.5378	2.9299	2.7739	2.3559	2.3604	1.8063	2.9741	3.7161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.644	H1	C4	H3	116.512
C2	C4	H3	121.843	C2	C6	H5	110.258
C2	C6	C9	114.101	C2	C6	H11	109.792
C4	C2	C6	124.535	C4	C2	H10	119.554
H5	C6	C9	108.435	H5	C6	H11	106.914
C6	C2	H10	115.911	C6	C9	H7	111.070
C6	C9	H8	111.357	C6	C9	Cl12	112.459
H7	C9	H8	109.175	H7	C9	Cl12	106.099
H8	C9	Cl12	106.424	C9	C6	H11	107.049

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.170	0.182
2	C	-0.071	-0.097
3	H	0.160	0.179
4	C	-0.388	-0.446
5	H	0.197	0.059
6	C	-0.370	0.031
7	H	0.218	0.133
8	H	0.223	0.150
9	C	-0.417	-0.208
10	H	0.181	0.131
11	H	0.181	0.061
12	Cl	-0.086	-0.175

	x	y	z	Total
	1.369	1.524	-0.284	2.068
CHELPG
AIM
ESP	1.415	1.585	-0.312	2.147

	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>	199.838
(<r²>)^1/2	14.136

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

using model chemistry: B3PW91/6-31G*

States and conformations

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