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	hartrees
Energy at 0K	-157.150295
Energy at 298.15K	-157.158157
HF Energy	-157.150295
Nuclear repulsion energy	116.724383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3151	35.03
2	A	3070	3070	9.25
3	A	3055	3055	69.32
4	A	3048	3048	44.53
5	A	3040	3040	41.74
6	A	2998	2998	11.33
7	A	2973	2973	44.03
8	A	2951	2951	39.72
9	A	1674	1674	11.32
10	A	1496	1496	5.80
11	A	1487	1487	7.60
12	A	1469	1469	3.86
13	A	1433	1433	1.51
14	A	1390	1390	1.94
15	A	1323	1323	2.25
16	A	1299	1299	1.48
17	A	1276	1276	0.03
18	A	1182	1182	0.19
19	A	1075	1075	3.24
20	A	1009	1009	6.06
21	A	997	997	11.49
22	A	975	975	2.51
23	A	889	889	43.36
24	A	845	845	2.09
25	A	785	785	3.10
26	A	638	638	11.23
27	A	429	429	0.74
28	A	313	313	0.69
29	A	227	227	0.03
30	A	101	101	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.260	-0.295
C2	0.543	0.532	0.301
C3	-0.722	-0.279	0.360
C4	-1.856	0.007	-0.288
H5	-0.677	-1.184	0.975
H6	1.503	-0.564	-1.327
H7	2.640	0.341	-0.302
H8	1.921	-1.171	0.284
H9	0.813	0.860	1.318
H10	0.370	1.446	-0.286
H11	-1.945	0.896	-0.916
H12	-2.737	-0.630	-0.214

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5393	2.5293	3.5863	2.8663	1.0972	1.0977	1.0984	2.1634	2.1755	3.8934	4.4736
C2	1.5393		1.5039	2.5250	2.2107	2.1848	2.1900	2.1909	1.1024	1.0994	2.7935	3.5174
C3	2.5293	1.5039		1.3365	1.0952	2.8071	3.4819	2.7908	2.1382	2.1409	2.1219	2.1240
C4	3.5863	2.5250	1.3365		2.0982	3.5622	4.5077	3.9974	3.2294	2.6501	1.0916	1.0897
H5	2.8663	2.2107	1.0952	2.0982		3.2304	3.8669	2.6881	2.5526	3.0984	3.0834	2.4421
H6	1.0972	2.1848	2.8071	3.5622	3.2304		1.7776	1.7716	3.0822	2.5311	3.7672	4.3843
H7	1.0977	2.1900	3.4819	4.5077	3.8669	1.7776		1.7732	2.4960	2.5245	4.6590	5.4640
H8	1.0984	2.1909	2.7908	3.9974	2.6881	1.7716	1.7732		2.5339	3.0947	4.5452	4.7156
H9	2.1634	1.1024	2.1382	3.2294	2.5526	3.0822	2.4960	2.5339		1.7642	3.5498	4.1436
H10	2.1755	1.0994	2.1409	2.6501	3.0984	2.5311	2.5245	3.0947	1.7642		2.4617	3.7369
H11	3.8934	2.7935	2.1219	1.0916	3.0834	3.7672	4.6590	4.5452	3.5498	2.4617		1.8561
H12	4.4736	3.5174	2.1240	1.0897	2.4421	4.3843	5.4640	4.7156	4.1436	3.7369	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.425	C1	C2	H9	108.833
C1	C2	H10	109.945	C2	C1	H6	110.810
C2	C1	H7	111.196	C2	C1	H8	111.221
C2	C3	C4	125.388	C2	C3	H5	115.653
C3	C2	H9	109.284	C3	C2	H10	109.670
C3	C4	H11	121.503	C3	C4	H12	121.870
C4	C3	H5	118.946	H6	C1	H7	108.172
H6	C1	H8	107.590	H7	C1	H8	107.699
H9	C2	H10	106.501	H11	C4	H12	116.626

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

using model chemistry: B97D3/6-311G*

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	-0.600
2	C	-0.420
3	C	-0.129
4	C	-0.413
5	H	0.171
6	H	0.208
7	H	0.202
8	H	0.199
9	H	0.204
10	H	0.198
11	H	0.187
12	H	0.194

	x	y	z	Total
	0.334	0.037	0.103	0.352
CHELPG
AIM
ESP

	x	y	z
x	9.068	-0.003	0.910
y	-0.003	6.085	-0.567
z	0.910	-0.567	5.821

<r²>	103.282
(<r²>)^1/2	10.163

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

using model chemistry: B97D3/6-311G*

States and conformations

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