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	hartrees
Energy at 0K	-616.780224
Energy at 298.15K	-616.787379
Nuclear repulsion energy	212.879515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3121	10.23
2	A	3184	3046	4.85
3	A	3168	3030	11.72
4	A	3166	3028	10.07
5	A	3150	3014	14.90
6	A	3123	2987	2.54
7	A	3065	2932	14.71
8	A	1727	1652	2.39
9	A	1491	1426	3.18
10	A	1485	1421	9.89
11	A	1455	1392	9.84
12	A	1408	1347	9.13
13	A	1330	1272	2.29
14	A	1309	1252	2.31
15	A	1259	1205	26.18
16	A	1199	1147	11.03
17	A	1115	1067	2.42
18	A	1041	996	41.32
19	A	1021	977	9.80
20	A	978	935	8.23
21	A	957	915	43.12
22	A	880	842	9.47
23	A	722	691	43.03
24	A	636	608	13.73
25	A	458	439	6.29
26	A	316	303	1.40
27	A	301	288	1.42
28	A	279	267	4.52
29	A	252	241	0.35
30	A	103	99	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.197	-0.770	0.426
C2	1.195	-0.101	0.428
H3	2.426	-0.523	-1.238
C4	2.329	-0.483	-0.156
H5	0.157	0.253	-1.397
C6	-0.016	0.338	-0.323
H7	-0.679	1.812	1.111
H8	-1.374	2.010	-0.507
H9	0.320	2.451	-0.208
C10	-0.470	1.738	0.041
H11	1.114	-0.077	1.513
Cl12	-1.376	-0.830	0.021

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1109	1.8508	1.0843	3.6904	3.4804	4.7074	5.4312	4.3655	4.4601	2.4498	4.5915
C2	2.1109		2.1133	1.3316	2.1298	1.4911	2.7638	3.4543	2.7724	2.5115	1.0882	2.7031
H3	1.8508	2.1133		1.0863	2.4035	2.7456	4.5393	4.6248	3.7868	3.8905	3.0797	4.0163
C4	1.0843	1.3316	1.0863		2.6081	2.4901	3.9901	4.4780	3.5566	3.5793	2.1043	3.7255
H5	3.6904	2.1298	2.4035	2.6081		1.0913	3.0691	2.4945	2.5046	2.1606	3.0814	2.3523
C6	3.4804	1.4911	2.7456	2.4901	1.0913		2.1608	2.1621	2.1432	1.5168	2.1952	1.8252
H7	4.7074	2.7638	4.5393	3.9901	3.0691	2.1608		1.7717	1.7739	1.0923	2.6352	2.9412
H8	5.4312	3.4543	4.6248	4.4780	2.4945	2.1621	1.7717		1.7764	1.0912	3.8242	2.8879
H9	4.3655	2.7724	3.7868	3.5566	2.5046	2.1432	1.7739	1.7764		1.0936	3.1600	3.7005
C10	4.4601	2.5115	3.8905	3.5793	2.1606	1.5168	1.0923	1.0912	1.0936		2.8234	2.7228
H11	2.4498	1.0882	3.0797	2.1043	3.0814	2.1952	2.6352	3.8242	3.1600	2.8234		2.9982
Cl12	4.5915	2.7031	4.0163	3.7255	2.3523	1.8252	2.9412	2.8879	3.7005	2.7228	2.9982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.461	H1	C4	H3	117.005
C2	C4	H3	121.534	C2	C6	H5	110.163
C2	C6	C10	113.222	C2	C6	Cl12	108.773
C4	C2	C6	123.711	C4	C2	H11	120.499
H5	C6	C10	110.821	H5	C6	Cl12	104.707
C6	C2	H11	115.780	C6	C10	H7	110.776
C6	C10	H8	110.939	C6	C10	H9	109.303
H7	C10	H8	108.471	H7	C10	H9	108.495
H8	C10	H9	108.797	C10	C6	Cl12	108.773

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)

using model chemistry: B1B95/6-31+G**

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	0.155
2	C	-0.049
3	H	0.145
4	C	-0.388
5	H	0.197
6	C	-0.050
7	H	0.178
8	H	0.178
9	H	0.172
10	C	-0.584
11	H	0.159
12	Cl	-0.113

	x	y	z	Total
	1.648	1.542	-0.334	2.281
CHELPG
AIM
ESP

	x	y	z
x	11.421	-0.170	-0.595
y	-0.170	8.391	0.084
z	-0.595	0.084	7.561

<r²>	174.070
(<r²>)^1/2	13.194

All results from a given calculation for CH2CHCHClCH3 (1-Butene, 3-chloro-)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)