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	hartrees
Energy at 0K	-157.044714
Energy at 298.15K	-157.052561
HF Energy	-157.044714
Nuclear repulsion energy	116.769856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3123	17.65
2	A	3060	3039	5.23
3	A	3044	3023	38.26
4	A	3040	3019	28.17
5	A	3033	3012	23.12
6	A	2987	2967	8.75
7	A	2966	2945	30.42
8	A	2940	2920	23.05
9	A	1659	1648	13.27
10	A	1455	1445	5.60
11	A	1446	1436	6.61
12	A	1428	1418	4.32
13	A	1404	1395	1.89
14	A	1355	1345	1.98
15	A	1295	1286	1.18
16	A	1276	1268	1.49
17	A	1245	1237	0.11
18	A	1162	1154	0.40
19	A	1056	1049	3.21
20	A	1009	1002	3.25
21	A	995	988	10.34
22	A	955	948	2.73
23	A	902	896	39.42
24	A	841	835	2.79
25	A	770	765	3.59
26	A	635	631	10.04
27	A	420	417	0.80
28	A	305	303	0.51
29	A	223	221	0.03
30	A	107	107	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.729	-0.242	-0.295
C2	0.538	0.517	0.310
C3	-0.719	-0.301	0.333
C4	-1.863	0.021	-0.276
H5	-0.664	-1.242	0.893
H6	1.533	-0.510	-1.342
H7	2.644	0.366	-0.263
H8	1.926	-1.173	0.256
H9	0.795	0.813	1.342
H10	0.360	1.449	-0.249
H11	-1.962	0.947	-0.848
H12	-2.742	-0.624	-0.225

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5359	2.5280	3.6019	2.8524	1.0988	1.0989	1.0998	2.1593	2.1761	3.9172	4.4874
C2	1.5359		1.5000	2.5212	2.2088	2.1846	2.1872	2.1877	1.1041	1.1011	2.7888	3.5135
C3	2.5280	1.5000		1.3354	1.0966	2.8145	3.4798	2.7867	2.1331	2.1367	2.1204	2.1229
C4	3.6019	2.5212	1.3354		2.0975	3.5989	4.5203	4.0087	3.2112	2.6431	1.0928	1.0905
H5	2.8524	2.2088	1.0966	2.0975		3.2180	3.8551	2.6682	2.5594	3.0974	3.0833	2.4393
H6	1.0988	2.1846	2.8145	3.5989	3.2180		1.7796	1.7744	3.0819	2.5319	3.8188	4.4194
H7	1.0989	2.1872	3.4798	4.5203	3.8551	1.7796		1.7758	2.4885	2.5274	4.6793	5.4758
H8	1.0998	2.1877	2.7867	4.0087	2.6682	1.7744	1.7758		2.5301	3.0958	4.5645	4.7248
H9	2.1593	1.1041	2.1331	3.2112	2.5594	3.0819	2.4885	2.5301		1.7676	3.5238	4.1264
H10	2.1761	1.1011	2.1367	2.6431	3.0974	2.5319	2.5274	3.0958	1.7676		2.4508	3.7309
H11	3.9172	2.7888	2.1204	1.0928	3.0833	3.8188	4.6793	4.5645	3.5238	2.4508		1.8603
H12	4.4874	3.5135	2.1229	1.0905	2.4393	4.4194	5.4758	4.7248	4.1264	3.7309	1.8603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.748	C1	C2	H9	108.649
C1	C2	H10	110.131	C2	C1	H6	110.935
C2	C1	H7	111.138	C2	C1	H8	111.122
C2	C3	C4	125.444	C2	C3	H5	115.692
C3	C2	H9	109.045	C3	C2	H10	109.511
C3	C4	H11	121.347	C3	C4	H12	121.783
C4	C3	H5	118.860	H6	C1	H7	108.145
H6	C1	H8	107.619	H7	C1	H8	107.730
H9	C2	H10	106.557	H11	C4	H12	116.870

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

using model chemistry: PBEPBEultrafine/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	C	-0.284
2	C	-0.125
3	C	-0.076
4	C	-0.258
5	H	0.091
6	H	0.098
7	H	0.094
8	H	0.091
9	H	0.090
10	H	0.078
11	H	0.096
12	H	0.106

	x	y	z	Total
	0.395	0.054	0.110	0.414
CHELPG
AIM
ESP

	x	y	z
x	9.744	-0.075	0.771
y	-0.075	6.716	-0.453
z	0.771	-0.453	6.312

<r²>	103.534
(<r²>)^1/2	10.175

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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