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	hartrees
Energy at 0K	-616.444930
Energy at 298.15K
HF Energy	-616.231858
Nuclear repulsion energy	206.435529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3109	15.40
2	A	3200	3038	8.25
3	A	3197	3035	6.15
4	A	3188	3026	11.43
5	A	3137	2978	26.61
6	A	3115	2957	5.55
7	A	3065	2909	13.49
8	A	1731	1643	3.60
9	A	1534	1456	4.12
10	A	1515	1438	4.90
11	A	1491	1415	3.53
12	A	1391	1320	4.00
13	A	1375	1305	37.40
14	A	1354	1285	8.40
15	A	1278	1213	1.51
16	A	1218	1156	1.88
17	A	1149	1091	2.93
18	A	1086	1031	4.85
19	A	1028	976	13.92
20	A	1004	953	7.88
21	A	943	895	34.87
22	A	929	882	4.54
23	A	845	802	0.82
24	A	686	651	36.31
25	A	566	537	6.05
26	A	497	472	5.68
27	A	321	305	1.00
28	A	244	232	0.63
29	A	131	125	1.55
30	A	109i	104i	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	-3.250	-1.267	0.338
C2	-1.422	-0.253	0.290
H3	-3.156	0.150	-0.804
C4	-2.691	-0.469	-0.084
H5	-0.500	0.742	-1.351
C6	-0.589	0.848	-0.269
H7	1.374	1.767	-0.038
H8	0.778	0.943	1.409
C9	0.827	0.897	0.323
H10	-0.993	-0.899	1.012
H11	-1.058	1.816	-0.060
Cl12	1.768	-0.552	-0.122

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0907	1.8231	1.0618	3.8014	3.4531	5.5433	4.7178	4.6152	2.3839	3.8035	5.0892
C2	2.0907		2.0898	1.3409	2.1293	1.4897	3.4652	2.7431	2.5258	1.0594	2.1298	3.2304
H3	1.8231	2.0898		1.0574	2.7755	2.7139	4.8705	4.5833	4.2058	3.0131	2.7798	5.0206
C4	1.0618	1.3409	1.0574		2.8057	2.4879	4.6400	4.0328	3.7957	2.0667	2.8087	4.4601
H5	3.8014	2.1293	2.7755	2.8057		1.0912	2.5073	3.0485	2.1414	2.9188	1.7697	2.8862
C6	3.4531	1.4897	2.7139	2.4879	1.0912		2.1794	2.1662	1.5345	2.2033	1.0961	2.7451
H7	5.5433	3.4652	4.8705	4.6400	2.5073	2.1794		1.7690	1.0898	3.7167	2.4329	2.3544
H8	4.7178	2.7431	4.5833	4.0328	3.0485	2.1662	1.7690		1.0884	2.5861	2.5088	2.3579
C9	4.6152	2.5258	4.2058	3.7957	2.1414	1.5345	1.0898	1.0884		2.6478	2.1317	1.7845
H10	2.3839	1.0594	3.0131	2.0667	2.9188	2.2033	3.7167	2.5861	2.6478		2.9195	3.0048
H11	3.8035	2.1298	2.7798	2.8087	1.7697	1.0961	2.4329	2.5088	2.1317	2.9195		3.6879
Cl12	5.0892	3.2304	5.0206	4.4601	2.8862	2.7451	2.3544	2.3579	1.7845	3.0048	3.6879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	120.513	H1	C4	H3	118.697
C2	C4	H3	120.789	C2	C6	H5	110.225
C2	C6	C9	113.269	C2	C6	H11	109.971
C4	C2	C6	122.948	C4	C2	H10	118.398
H5	C6	C9	108.099	H5	C6	H11	108.016
C6	C2	H10	118.653	C6	C9	H7	111.163
C6	C9	H8	110.196	C6	C9	Cl12	111.376
H7	C9	H8	108.612	H7	C9	Cl12	107.524
H8	C9	Cl12	107.846	C9	C6	H11	107.078

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

using model chemistry: B2PLYP/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
1	H	0.161
2	C	-0.089
3	H	0.152
4	C	-0.364
5	H	0.189
6	C	-0.315
7	H	0.206
8	H	0.204
9	C	-0.382
10	H	0.167
11	H	0.175
12	Cl	-0.103

	x	y	z
x	9.630	-0.003	0.427
y	-0.003	7.028	-0.331
z	0.427	-0.331	5.514

<r²>	201.191
(<r²>)^1/2	14.184

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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