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	hartrees
Energy at 0K	-156.310588
Energy at 298.15K	-156.318580
HF Energy	-156.310588
Nuclear repulsion energy	116.917271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3107	17.87
2	A	3157	3029	3.54
3	A	3146	3018	31.95
4	A	3137	3010	21.63
5	A	3126	2999	25.06
6	A	3092	2966	3.87
7	A	3054	2930	24.25
8	A	3044	2921	21.32
9	A	1722	1652	8.47
10	A	1564	1500	7.64
11	A	1557	1494	8.97
12	A	1536	1474	6.70
13	A	1501	1440	2.33
14	A	1448	1389	6.00
15	A	1367	1311	0.55
16	A	1356	1301	0.48
17	A	1327	1273	0.11
18	A	1225	1175	0.10
19	A	1120	1075	4.66
20	A	1048	1006	12.85
21	A	1032	990	5.59
22	A	1012	971	1.78
23	A	969	930	61.23
24	A	866	831	2.23
25	A	818	785	5.77
26	A	664	637	13.41
27	A	443	425	0.75
28	A	327	314	0.95
29	A	229	220	0.02
30	A	103	99	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.709	-0.280	-0.292
C2	0.543	0.555	0.286
C3	-0.721	-0.263	0.379
C4	-1.842	-0.007	-0.292
H5	-0.670	-1.132	1.037
H6	1.464	-0.618	-1.305
H7	2.630	0.313	-0.332
H8	1.895	-1.164	0.330
H9	0.823	0.914	1.287
H10	0.367	1.436	-0.345
H11	-1.922	0.850	-0.958
H12	-2.722	-0.637	-0.203

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5460	2.5205	3.5613	2.8549	1.0956	1.0964	1.0969	2.1690	2.1783	3.8603	4.4460
C2	1.5460		1.5079	2.5175	2.2090	2.1808	2.1904	2.1874	1.1001	1.0974	2.7768	3.5101
C3	2.5205	1.5079		1.3319	1.0910	2.7812	3.4736	2.7669	2.1432	2.1429	2.1141	2.1177
C4	3.5613	2.5175	1.3319		2.0989	3.5112	4.4839	3.9611	3.2321	2.6390	1.0879	1.0863
H5	2.8549	2.2090	1.0910	2.0989		3.2095	3.8540	2.6607	2.5453	3.0945	3.0779	2.4477
H6	1.0956	2.1808	2.7812	3.5112	3.2095		1.7814	1.7764	3.0788	2.5186	3.7069	4.3285
H7	1.0964	2.1904	3.4736	4.4839	3.8540	1.7814		1.7777	2.5001	2.5263	4.6264	5.4375
H8	1.0969	2.1874	2.7669	3.9611	2.6607	1.7764	1.7777		2.5268	3.0898	4.5037	4.6771
H9	2.1690	1.1001	2.1432	3.2321	2.5453	3.0788	2.5001	2.5268		1.7729	3.5471	4.1469
H10	2.1783	1.0974	2.1429	2.6390	3.0945	2.5186	2.5263	3.0898	1.7729		2.4414	3.7231
H11	3.8603	2.7768	2.1141	1.0879	3.0779	3.7069	4.6264	4.5037	3.5471	2.4414		1.8500
H12	4.4460	3.5101	2.1177	1.0863	2.4477	4.3285	5.4375	4.6771	4.1469	3.7231	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.237	C1	C2	H9	108.943
C1	C2	H10	109.821	C2	C1	H6	110.122
C2	C1	H7	110.834	C2	C1	H8	110.559
C2	C3	C4	124.763	C2	C3	H5	115.487
C3	C2	H9	109.531	C3	C2	H10	109.667
C3	C4	H11	121.450	C3	C4	H12	121.934
C4	C3	H5	119.736	H6	C1	H7	108.727
H6	C1	H8	108.236	H7	C1	H8	108.290
H9	C2	H10	107.564	H11	C4	H12	116.616

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: B3PW91/3-21G*

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	-0.609
2	C	-0.491
3	C	-0.170
4	C	-0.422
5	H	0.206
6	H	0.219
7	H	0.210
8	H	0.209
9	H	0.225
10	H	0.219
11	H	0.200
12	H	0.205

	x	y	z	Total
	0.324	0.000	0.057	0.329
CHELPG
AIM
ESP

	x	y	z
x	7.767	0.141	1.035
y	0.141	5.041	-0.742
z	1.035	-0.742	4.858

<r²>	102.191
(<r²>)^1/2	10.109

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)