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	hartrees
Energy at 0K	-157.049731
Energy at 298.15K
HF Energy	-156.853152
Nuclear repulsion energy	116.692993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3131	16.03
2	A	3161	3042	3.98
3	A	3152	3033	27.45
4	A	3134	3016	33.11
5	A	3127	3009	34.79
6	A	3089	2972	8.67
7	A	3050	2935	30.59
8	A	3039	2924	26.95
9	A	1701	1637	12.60
10	A	1493	1437	5.53
11	A	1485	1429	5.65
12	A	1471	1416	3.88
13	A	1451	1397	1.56
14	A	1397	1344	2.08
15	A	1336	1286	2.13
16	A	1315	1266	1.38
17	A	1285	1236	0.22
18	A	1198	1153	0.41
19	A	1092	1051	4.09
20	A	1040	1001	2.17
21	A	1016	977	14.43
22	A	983	946	1.76
23	A	945	910	42.02
24	A	866	833	1.91
25	A	791	761	2.52
26	A	651	626	10.59
27	A	432	415	0.77
28	A	316	304	0.61
29	A	231	222	0.05
30	A	104	100	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	-0.248	-0.298
C2	0.543	0.523	0.311
C3	-0.718	-0.297	0.343
C4	-1.862	0.019	-0.281
H5	-0.671	-1.229	0.917
H6	1.511	-0.528	-1.338
H7	2.639	0.360	-0.285
H8	1.924	-1.170	0.265
H9	0.805	0.824	1.338
H10	0.364	1.447	-0.258
H11	-1.955	0.936	-0.866
H12	-2.739	-0.626	-0.225

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5363	2.5249	3.5961	2.8589	1.0983	1.0984	1.0992	2.1607	2.1737	3.9064	4.4794
C2	1.5363		1.5037	2.5272	2.2155	2.1822	2.1854	2.1856	1.1021	1.0999	2.7918	3.5177
C3	2.5249	1.5037		1.3415	1.0953	2.8016	3.4774	2.7832	2.1362	2.1382	2.1246	2.1252
C4	3.5961	2.5272	1.3415		2.1002	3.5771	4.5139	4.0058	3.2223	2.6447	1.0917	1.0897
H5	2.8589	2.2155	1.0953	2.1002		3.2152	3.8631	2.6758	2.5630	3.1002	3.0846	2.4379
H6	1.0983	2.1822	2.8016	3.5771	3.2152		1.7802	1.7761	3.0803	2.5268	3.7921	4.3945
H7	1.0984	2.1854	3.4774	4.5139	3.8631	1.7802		1.7766	2.4926	2.5218	4.6662	5.4676
H8	1.0992	2.1856	2.7832	4.0058	2.6758	1.7761	1.7766		2.5256	3.0918	4.5566	4.7198
H9	2.1607	1.1021	2.1362	3.2223	2.5630	3.0803	2.4926	2.5256		1.7695	3.5341	4.1355
H10	2.1737	1.0999	2.1382	2.6447	3.1002	2.5268	2.5218	3.0918	1.7695		2.4511	3.7314
H11	3.9064	2.7918	2.1246	1.0917	3.0846	3.7921	4.6662	4.5566	3.5341	2.4511		1.8613
H12	4.4794	3.5177	2.1252	1.0897	2.4379	4.3945	5.4676	4.7198	4.1355	3.7314	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.309	C1	C2	H9	108.848
C1	C2	H10	109.983	C2	C1	H6	110.746
C2	C1	H7	111.002	C2	C1	H8	110.967
C2	C3	C4	125.214	C2	C3	H5	116.069
C3	C2	H9	109.157	C3	C2	H10	109.446
C3	C4	H11	121.323	C3	C4	H12	121.543
C4	C3	H5	118.711	H6	C1	H7	108.268
H6	C1	H8	107.851	H7	C1	H8	107.882
H9	C2	H10	106.947	H11	C4	H12	117.134

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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