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	hartrees
Energy at 0K	-616.739089
Energy at 298.15K	-616.746356
Nuclear repulsion energy	211.943009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3167	1.06
2	A'	3180	3069	0.29
3	A'	3137	3027	17.89
4	A'	3050	2944	18.44
5	A'	3041	2934	14.47
6	A'	1720	1660	48.79
7	A'	1480	1428	4.20
8	A'	1442	1392	8.55
9	A'	1402	1353	4.54
10	A'	1390	1341	1.59
11	A'	1357	1310	7.53
12	A'	1144	1104	55.46
13	A'	1073	1036	5.05
14	A'	1028	992	4.30
15	A'	874	843	9.18
16	A'	684	660	31.26
17	A'	427	412	1.80
18	A'	359	346	2.83
19	A'	248	240	0.29
20	A"	3136	3026	21.71
21	A"	3075	2968	5.53
22	A"	1467	1415	7.66
23	A"	1276	1231	0.37
24	A"	1097	1058	1.20
25	A"	891	860	39.58
26	A"	799	771	1.62
27	A"	697	673	0.00
28	A"	446	430	6.84
29	A"	261	252	0.07
30	A"	102	98	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	2.127	-1.098	0.000
H2	2.481	-2.140	0.000
H3	2.545	-0.605	0.891
H4	2.545	-0.605	-0.891
C5	0.605	-1.063	0.000
H6	0.209	-1.605	-0.877
H7	0.209	-1.605	0.877
C8	0.630	1.485	0.000
H9	1.721	1.520	0.000
C10	0.000	0.311	0.000
Cl11	-1.763	0.283	0.000
H12	0.085	2.429	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1003	1.1012	1.1012	1.5227	2.1691	2.1691	2.9858	2.6493	2.5513	4.1274	4.0756
H2	1.1003		1.7767	1.7767	2.1633	2.4935	2.4935	4.0704	3.7379	3.4871	4.8863	5.1590
H3	1.1012	1.7767		1.7825	2.1836	3.0957	2.5410	2.9709	2.4465	2.8472	4.4870	4.0057
H4	1.1012	1.7767	1.7825		2.1836	2.5410	3.0957	2.9709	2.4465	2.8472	4.4870	4.0057
C5	1.5227	2.1633	2.1836	2.1836		1.1043	1.1043	2.5484	2.8136	1.5008	2.7230	3.5304
H6	2.1691	2.4935	3.0957	2.5410	1.1043		1.7541	3.2397	3.5802	2.1171	2.8668	4.1299
H7	2.1691	2.4935	2.5410	3.0957	1.1043	1.7541		3.2397	3.5802	2.1171	2.8668	4.1299
C8	2.9858	4.0704	2.9709	2.9709	2.5484	3.2397	3.2397		1.0910	1.3330	2.6780	1.0899
H9	2.6493	3.7379	2.4465	2.4465	2.8136	3.5802	3.5802	1.0910		2.1030	3.6964	1.8714
C10	2.5513	3.4871	2.8472	2.8472	1.5008	2.1171	2.1171	1.3330	2.1030		1.7628	2.1200
Cl11	4.1274	4.8863	4.4870	4.4870	2.7230	2.8668	2.8668	2.6780	3.6964	1.7628		2.8320
H12	4.0756	5.1590	4.0057	4.0057	3.5304	4.1299	4.1299	1.0899	1.8714	2.1200	2.8320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.302	C1	C5	H7	110.302
C1	C5	C10	115.085	H2	C1	H3	107.619
H2	C1	H4	107.619	H2	C1	C5	110.083
H3	C1	H4	108.065	H3	C1	C5	111.641
H4	C1	C5	111.641	C5	C10	C8	128.027
C5	C10	Cl11	112.850	H6	C5	H7	105.159
H6	C5	C10	107.740	H7	C5	C10	107.740
C8	C10	Cl11	119.123	H9	C8	C10	120.026
H9	C8	H12	118.206	C10	C8	H12	121.768

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)

using model chemistry: B3PW91/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	C	-0.100
2	H	0.049
3	H	0.057
4	H	0.057
5	C	-0.007
6	H	0.066
7	H	0.066
8	C	0.045
9	H	0.046
10	C	-0.239
11	Cl	-0.090
12	H	0.051

	x	y	z	Total
	1.750	-0.511	0.000	1.823
CHELPG
AIM
ESP

<r²>	181.271
(<r²>)^1/2	13.464

All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)