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	hartrees
Energy at 0K	-156.933232
Energy at 298.15K	-156.941224
HF Energy	-156.165251
Nuclear repulsion energy	117.928202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3102	10.72
2	A	3184	3029	2.54
3	A	3161	3007	25.90
4	A	3159	3005	22.05
5	A	3153	3000	18.19
6	A	3111	2960	6.65
7	A	3078	2928	25.55
8	A	3066	2917	18.96
9	A	1710	1627	9.88
10	A	1530	1456	6.35
11	A	1526	1451	5.91
12	A	1504	1431	4.21
13	A	1468	1396	2.12
14	A	1418	1349	2.84
15	A	1355	1289	1.29
16	A	1318	1254	0.63
17	A	1307	1244	0.32
18	A	1212	1153	0.35
19	A	1110	1056	3.74
20	A	1058	1006	2.48
21	A	1034	983	14.08
22	A	988	940	1.93
23	A	944	898	39.26
24	A	881	838	1.98
25	A	798	759	2.88
26	A	662	630	10.53
27	A	432	411	0.67
28	A	320	305	0.58
29	A	231	220	0.04
30	A	108	103	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.699	-0.257	-0.294
C2	0.538	0.530	0.300
C3	-0.707	-0.282	0.355
C4	-1.837	0.010	-0.283
H5	-0.665	-1.187	0.950
H6	1.474	-0.555	-1.315
H7	2.611	0.335	-0.301
H8	1.886	-1.160	0.284
H9	0.805	0.855	1.306
H10	0.356	1.429	-0.289
H11	-1.917	0.902	-0.887
H12	-2.703	-0.628	-0.217

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5228	2.4921	3.5463	2.8281	1.0873	1.0873	1.0882	2.1439	2.1558	3.8429	4.4184
C2	1.5228		1.4882	2.5006	2.1952	2.1587	2.1670	2.1618	1.0910	1.0899	2.7519	3.4809
C3	2.4921	1.4882		1.3302	1.0834	2.7605	3.4383	2.7389	2.1181	2.1151	2.0995	2.1049
C4	3.5463	2.5006	1.3302		2.0801	3.5141	4.4603	3.9442	3.1970	2.6119	1.0800	1.0781
H5	2.8281	2.1952	1.0834	2.0801		3.1785	3.8224	2.6368	2.5414	3.0691	3.0502	2.4139
H6	1.0873	2.1587	2.7605	3.5141	3.1785		1.7643	1.7590	3.0508	2.4980	3.7152	4.3198
H7	1.0873	2.1670	3.4383	4.4603	3.8224	1.7643		1.7607	2.4732	2.5072	4.6008	5.4016
H8	1.0882	2.1618	2.7389	3.9442	2.6368	1.7590	1.7607		2.5047	3.0617	4.4818	4.6474
H9	2.1439	1.0910	2.1181	3.1970	2.5414	3.0508	2.4732	2.5047		1.7539	3.4957	4.1023
H10	2.1558	1.0899	2.1151	2.6119	3.0691	2.4980	2.5072	3.0617	1.7539		2.4081	3.6873
H11	3.8429	2.7519	2.0995	1.0800	3.0502	3.7152	4.6008	4.4818	3.4957	2.4081		1.8467
H12	4.4184	3.4809	2.1049	1.0781	2.4139	4.3198	5.4016	4.6474	4.1023	3.6873	1.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.716	C1	C2	H9	109.103
C1	C2	H10	110.107	C2	C1	H6	110.483
C2	C1	H7	111.149	C2	C1	H8	110.682
C2	C3	C4	124.960	C2	C3	H5	116.336
C3	C2	H9	109.453	C3	C2	H10	109.279
C3	C4	H11	120.821	C3	C4	H12	121.499
C4	C3	H5	118.694	H6	C1	H7	108.447
H6	C1	H8	107.908	H7	C1	H8	108.064
H9	C2	H10	107.068	H11	C4	H12	117.680

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

using model chemistry: MP2=FULL/aug-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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All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

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