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	hartrees
Energy at 0K	-156.736909
Energy at 298.15K	-156.744873
HF Energy	-156.117755
Nuclear repulsion energy	116.178297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3124	17.46
2	A	3167	3038	4.55
3	A	3153	3025	28.93
4	A	3142	3015	33.95
5	A	3136	3009	32.63
6	A	3097	2972	9.81
7	A	3055	2931	22.72
8	A	3048	2924	36.53
9	A	1726	1656	5.60
10	A	1505	1444	3.80
11	A	1496	1435	4.71
12	A	1482	1422	2.56
13	A	1458	1399	1.59
14	A	1416	1359	0.70
15	A	1355	1300	3.92
16	A	1313	1260	1.95
17	A	1294	1241	0.16
18	A	1205	1156	0.39
19	A	1102	1058	3.40
20	A	1055	1012	1.44
21	A	1019	977	12.23
22	A	986	946	1.38
23	A	929	892	30.67
24	A	872	837	1.14
25	A	794	761	1.81
26	A	647	621	7.76
27	A	431	414	0.58
28	A	317	304	0.41
29	A	241	231	0.03
30	A	105	101	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.729	-0.243	-0.303
C2	0.546	0.519	0.320
C3	-0.721	-0.307	0.341
C4	-1.868	0.026	-0.282
H5	-0.674	-1.252	0.905
H6	1.512	-0.513	-1.352
H7	2.650	0.368	-0.286
H8	1.932	-1.178	0.252
H9	0.809	0.810	1.357
H10	0.363	1.457	-0.238
H11	-1.956	0.958	-0.856
H12	-2.754	-0.619	-0.237

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5387	2.5341	3.6073	2.8729	1.1054	1.1051	1.1062	2.1701	2.1812	3.9152	4.4991
C2	1.5387		1.5124	2.5363	2.2290	2.1895	2.1947	2.1923	1.1085	1.1065	2.7993	3.5344
C3	2.5341	1.5124		1.3475	1.1015	2.8100	3.4945	2.7939	2.1485	2.1501	2.1355	2.1365
C4	3.6073	2.5363	1.3475		2.1139	3.5860	4.5309	4.0222	3.2348	2.6512	1.0982	1.0964
H5	2.8729	2.2290	1.1015	2.1139		3.2280	3.8851	2.6880	2.5796	3.1182	3.1033	2.4556
H6	1.1054	2.1895	2.8100	3.5860	3.2280		1.7911	1.7869	3.0958	2.5377	3.7995	4.4102
H7	1.1051	2.1947	3.4945	4.5309	3.8851	1.7911		1.7874	2.5071	2.5329	4.6785	5.4932
H8	1.1062	2.1923	2.7939	4.0222	2.6880	1.7869	1.7874		2.5366	3.1055	4.5727	4.7445
H9	2.1701	1.1085	2.1485	3.2348	2.5796	3.0958	2.5071	2.5366		1.7780	3.5443	4.1557
H10	2.1812	1.1065	2.1501	2.6512	3.1182	2.5377	2.5329	3.1055	1.7780		2.4517	3.7450
H11	3.9152	2.7993	2.1355	1.0982	3.1033	3.7995	4.6785	4.5727	3.5443	2.4517		1.8724
H12	4.4991	3.5344	2.1365	1.0964	2.4556	4.4102	5.4932	4.7445	4.1557	3.7450	1.8724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.307	C1	C2	H9	109.043
C1	C2	H10	110.016	C2	C1	H6	110.736
C2	C1	H7	111.165	C2	C1	H8	110.902
C2	C3	C4	124.858	C2	C3	H5	116.138
C3	C2	H9	109.155	C3	C2	H10	109.388
C3	C4	H11	121.322	C3	C4	H12	121.558
C4	C3	H5	118.999	H6	C1	H7	108.252
H6	C1	H8	107.795	H7	C1	H8	107.860
H9	C2	H10	106.775	H11	C4	H12	117.120

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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