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	hartrees
Energy at 0K	-155.286704
Energy at 298.15K	-155.294445
HF Energy	-155.286704
Nuclear repulsion energy	116.005177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3566	3156	0.07
2	A	3508	3105	1.58
3	A	3505	3102	1.56
4	A	3464	3066	1.54
5	A	3452	3055	1.80
6	A	3411	3019	16.87
7	A	3347	2962	2.50
8	A	3333	2949	1.96
9	A	1876	1660	2.20
10	A	1697	1502	3.21
11	A	1689	1495	3.69
12	A	1661	1470	1.81
13	A	1585	1403	0.93
14	A	1575	1394	0.35
15	A	1476	1307	5.11
16	A	1413	1250	2.94
17	A	1399	1238	0.21
18	A	1290	1142	0.03
19	A	1189	1052	2.59
20	A	1131	1001	2.22
21	A	1114	986	3.48
22	A	1065	942	4.20
23	A	1002	887	20.66
24	A	930	823	1.05
25	A	860	761	5.20
26	A	683	604	4.88
27	A	439	389	0.63
28	A	326	288	0.57
29	A	225	199	0.02
30	A	96	85	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.742	-0.249	-0.299
C2	0.546	0.527	0.316
C3	-0.735	-0.307	0.338
C4	-1.869	0.023	-0.281
H5	-0.679	-1.244	0.911
H6	1.533	-0.522	-1.344
H7	2.650	0.371	-0.278
H8	1.939	-1.172	0.265
H9	0.807	0.817	1.351
H10	0.372	1.454	-0.253
H11	-1.964	0.947	-0.863
H12	-2.759	-0.613	-0.234

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5532	2.5586	3.6213	2.8838	1.0994	1.0997	1.0996	2.1758	2.1863	3.9347	4.5167
C2	1.5532		1.5283	2.5378	2.2337	2.1978	2.1925	2.1975	1.1056	1.1022	2.8044	3.5390
C3	2.5586	1.5283		1.3335	1.1001	2.8318	3.5070	2.8116	2.1600	2.1626	2.1271	2.1257
C4	3.6213	2.5378	1.3335		2.1082	3.6055	4.5326	4.0285	3.2330	2.6590	1.0957	1.0953
H5	2.8838	2.2337	1.1001	2.1082		3.2400	3.8864	2.6974	2.5785	3.1212	3.0984	2.4575
H6	1.0994	2.1978	2.8318	3.6055	3.2400		1.7837	1.7823	3.0951	2.5380	3.8231	4.4345
H7	1.0997	2.1925	3.5070	4.5326	3.8864	1.7837		1.7831	2.4999	2.5228	4.6867	5.4986
H8	1.0996	2.1975	2.8116	4.0285	2.6974	1.7823	1.7831		2.5327	3.1016	4.5821	4.7581
H9	2.1758	1.1056	2.1600	3.2330	2.5785	3.0951	2.4999	2.5327		1.7800	3.5488	4.1560
H10	2.1863	1.1022	2.1626	2.6590	3.1212	2.5380	2.5228	3.1016	1.7800		2.4669	3.7521
H11	3.9347	2.8044	2.1271	1.0957	3.0984	3.8231	4.6867	4.5821	3.5488	2.4669		1.8603
H12	4.5167	3.5390	2.1257	1.0953	2.4575	4.4345	5.4986	4.7581	4.1560	3.7521	1.8603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.258	C1	C2	H9	108.667
C1	C2	H10	109.669	C2	C1	H6	110.736
C2	C1	H7	110.299	C2	C1	H8	110.700
C2	C3	C4	124.811	C2	C3	H5	115.425
C3	C2	H9	109.134	C3	C2	H10	109.535
C3	C4	H11	121.939	C3	C4	H12	121.839
C4	C3	H5	119.762	H6	C1	H7	108.404
H6	C1	H8	108.285	H7	C1	H8	108.336
H9	C2	H10	107.455	H11	C4	H12	116.222

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

using model chemistry: B3PW91/STO-3G

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	-0.228
2	C	-0.143
3	C	-0.076
4	C	-0.175
5	H	0.075
6	H	0.079
7	H	0.078
8	H	0.077
9	H	0.080
10	H	0.079
11	H	0.076
12	H	0.078

	x	y	z	Total
	0.300	0.027	0.061	0.307
CHELPG
AIM
ESP

	x	y	z
x	4.601	0.007	0.740
y	0.007	2.855	-0.508
z	0.740	-0.508	2.544

<r²>	103.147
(<r²>)^1/2	10.156

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

using model chemistry: B3PW91/STO-3G

States and conformations

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