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	hartrees
Energy at 0K	-615.104446
Energy at 298.15K	-615.112045
Nuclear repulsion energy	207.727511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3357	3056	16.95
2	A	3306	3010	2.31
3	A	3296	3001	10.01
4	A	3275	2981	11.95
5	A	3240	2949	28.64
6	A	3199	2912	11.28
7	A	3164	2881	21.13
8	A	1840	1675	11.14
9	A	1612	1467	3.22
10	A	1599	1456	13.52
11	A	1575	1434	4.48
12	A	1485	1352	3.39
13	A	1445	1315	48.19
14	A	1426	1298	4.59
15	A	1366	1244	0.25
16	A	1285	1170	0.48
17	A	1217	1108	3.22
18	A	1144	1042	11.41
19	A	1109	1009	2.40
20	A	1075	979	45.03
21	A	1069	973	20.14
22	A	973	886	19.06
23	A	872	794	1.99
24	A	723	658	14.97
25	A	706	643	42.19
26	A	487	443	2.48
27	A	382	348	0.52
28	A	265	241	1.89
29	A	135	123	2.39
30	A	87	79	0.26

Atom	x (Å)	y (Å)	z (Å)
H1	3.245	-1.278	-0.402
C2	1.438	-0.425	0.197
H3	3.177	0.550	-0.442
C4	2.679	-0.381	-0.238
H5	0.301	0.818	1.503
C6	0.584	0.784	0.456
H7	-1.207	1.772	-0.224
H8	-0.459	0.744	-1.441
C9	-0.677	0.849	-0.391
H10	0.982	-1.379	0.391
H11	1.156	1.683	0.248
Cl12	-1.843	-0.463	0.013

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0864	1.8299	1.0736	4.0848	3.4736	5.3992	4.3463	4.4618	2.4004	3.6812	5.1699
C2	2.0864		2.0938	1.3158	2.1306	1.5018	3.4635	2.7657	2.5380	1.0754	2.1266	3.2866
H3	1.8299	2.0938		1.0754	3.4819	2.7536	4.5560	3.7759	3.8660	3.0390	2.4172	5.1418
C4	1.0736	1.3158	1.0754		3.1810	2.4948	4.4420	3.5441	3.5775	2.0670	2.6100	4.5299
H5	4.0848	2.1306	3.4819	3.1810		1.0845	2.4832	3.0412	2.1319	2.5546	1.7471	2.9085
C6	3.4736	1.5018	2.7536	2.4948	1.0845		2.1559	2.1659	1.5213	2.2000	1.0852	2.7652
H7	5.3992	3.4635	4.5560	4.4420	2.4832	2.1559		1.7594	1.0770	3.8853	2.4111	2.3360
H8	4.3463	2.7657	3.7759	3.5441	3.0412	2.1659	1.7594		1.0773	3.1527	2.5184	2.3425
C9	4.4618	2.5380	3.8660	3.5775	2.1319	1.5213	1.0770	1.0773		2.8857	2.1127	1.8015
H10	2.4004	1.0754	3.0390	2.0670	2.5546	2.2000	3.8853	3.1527	2.8857		3.0699	2.9937
H11	3.6812	2.1266	2.4172	2.6100	1.7471	1.0852	2.4111	2.5184	2.1127	3.0699		3.6953
Cl12	5.1699	3.2866	5.1418	4.5299	2.9085	2.7652	2.3360	2.3425	1.8015	2.9937	3.6953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.338	H1	C4	H3	116.751
C2	C4	H3	121.910	C2	C6	H5	109.880
C2	C6	C9	114.182	C2	C6	H11	109.520
C4	C2	C6	124.474	C4	C2	H10	119.290
H5	C6	C9	108.632	H5	C6	H11	107.259
C6	C2	H10	116.236	C6	C9	H7	110.989
C6	C9	H8	111.777	C6	C9	Cl12	112.375
H7	C9	H8	109.511	H7	C9	Cl12	105.723
H8	C9	Cl12	106.176	C9	C6	H11	107.113

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

using model chemistry: HF/aug-cc-pVTZ

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	0.516
2	C	-0.278
3	H	0.260
4	C	-1.125
5	H	0.324
6	C	-0.178
7	H	0.266
8	H	0.286
9	C	-0.295
10	H	0.363
11	H	0.222
12	Cl	-0.362

	x	y	z	Total
	1.398	1.648	-0.298	2.181
CHELPG
AIM
ESP

	x	y	z
x	11.850	0.293	-0.704
y	0.293	8.573	-0.081
z	-0.704	-0.081	7.646

<r²>	199.504
(<r²>)^1/2	14.125

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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