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	hartrees
Energy at 0K	-155.599139
Energy at 298.15K	-155.607222
HF Energy	-155.242410
Nuclear repulsion energy	116.749048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3054	20.43
2	A	3210	2986	3.62
3	A	3195	2973	29.55
4	A	3185	2963	27.49
5	A	3176	2955	28.89
6	A	3143	2924	5.18
7	A	3112	2896	17.77
8	A	3106	2890	25.53
9	A	1768	1645	4.40
10	A	1617	1505	5.11
11	A	1614	1502	6.37
12	A	1595	1484	4.19
13	A	1556	1448	1.67
14	A	1510	1405	3.47
15	A	1425	1326	0.97
16	A	1404	1306	0.52
17	A	1372	1277	0.01
18	A	1264	1177	0.09
19	A	1162	1081	4.40
20	A	1078	1003	11.77
21	A	1069	995	3.83
22	A	1020	949	1.63
23	A	1009	939	50.49
24	A	874	814	1.18
25	A	839	781	3.63
26	A	680	633	11.09
27	A	452	421	0.63
28	A	338	314	0.74
29	A	240	224	0.02
30	A	101	94	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.715	-0.288	-0.288
C2	0.546	0.563	0.278
C3	-0.728	-0.254	0.387
C4	-1.844	-0.013	-0.295
H5	-0.680	-1.103	1.065
H6	1.463	-0.650	-1.287
H7	2.632	0.303	-0.349
H8	1.903	-1.153	0.355
H9	0.823	0.946	1.267
H10	0.370	1.425	-0.372
H11	-1.924	0.823	-0.982
H12	-2.725	-0.636	-0.196

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5528	2.5347	3.5702	2.8694	1.0922	1.0928	1.0933	2.1755	2.1802	3.8678	4.4550
C2	1.5528		1.5180	2.5253	2.2140	2.1820	2.1936	2.1887	1.0953	1.0942	2.7852	3.5166
C3	2.5347	1.5180		1.3306	1.0873	2.7853	3.4847	2.7799	2.1491	2.1456	2.1131	2.1156
C4	3.5702	2.5253	1.3306		2.0959	3.5111	4.4882	3.9701	3.2363	2.6417	1.0847	1.0831
H5	2.8694	2.2140	1.0873	2.0959		3.2143	3.8667	2.6796	2.5492	3.0924	3.0733	2.4477
H6	1.0922	2.1820	2.7853	3.5111	3.2143		1.7763	1.7722	3.0780	2.5175	3.7059	4.3279
H7	1.0928	2.1936	3.4847	4.4882	3.8667	1.7763		1.7738	2.5091	2.5257	4.6294	5.4413
H8	1.0933	2.1887	2.7799	3.9701	2.6796	1.7722	1.7738		2.5298	3.0863	4.5092	4.6893
H9	2.1755	1.0953	2.1491	3.2363	2.5492	3.0780	2.5091	2.5298		1.7668	3.5520	4.1511
H10	2.1802	1.0942	2.1456	2.6417	3.0924	2.5175	2.5257	3.0863	1.7668		2.4487	3.7227
H11	3.8678	2.7852	2.1131	1.0847	3.0733	3.7059	4.6294	4.5092	3.5520	2.4487		1.8400
H12	4.4550	3.5166	2.1156	1.0831	2.4477	4.3279	5.4413	4.6893	4.1511	3.7227	1.8400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.259	C1	C2	H9	109.265
C1	C2	H10	109.686	C2	C1	H6	109.944
C2	C1	H7	110.825	C2	C1	H8	110.412
C2	C3	C4	124.744	C2	C3	H5	115.389
C3	C2	H9	109.586	C3	C2	H10	109.370
C3	C4	H11	121.727	C3	C4	H12	122.111
C4	C3	H5	119.853	H6	C1	H7	108.767
H6	C1	H8	108.367	H7	C1	H8	108.464
H9	C2	H10	107.600	H11	C4	H12	116.162

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

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

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