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	hartrees
Energy at 0K	-156.785861
Energy at 298.15K	-156.793849
HF Energy	-156.146255
Nuclear repulsion energy	116.861246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3107	19.05
2	A	3168	3026	4.48
3	A	3155	3014	30.54
4	A	3142	3001	36.39
5	A	3136	2996	34.66
6	A	3101	2962	7.85
7	A	3059	2921	24.22
8	A	3055	2918	31.51
9	A	1733	1655	4.89
10	A	1530	1461	4.50
11	A	1523	1455	5.83
12	A	1509	1441	2.36
13	A	1475	1408	2.29
14	A	1440	1375	2.01
15	A	1374	1312	2.08
16	A	1327	1268	1.42
17	A	1312	1253	0.15
18	A	1217	1163	0.23
19	A	1114	1064	3.68
20	A	1056	1009	1.47
21	A	1024	978	15.54
22	A	997	952	1.38
23	A	930	888	36.84
24	A	875	836	1.12
25	A	804	768	1.92
26	A	652	623	9.38
27	A	434	415	0.58
28	A	320	305	0.50
29	A	237	227	0.04
30	A	106	101	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-0.249	-0.300
C2	0.543	0.524	0.314
C3	-0.721	-0.298	0.349
C4	-1.854	0.020	-0.285
H5	-0.676	-1.222	0.928
H6	1.494	-0.537	-1.332
H7	2.632	0.359	-0.303
H8	1.924	-1.164	0.269
H9	0.805	0.828	1.336
H10	0.361	1.443	-0.257
H11	-1.935	0.931	-0.874
H12	-2.733	-0.616	-0.234

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5366	2.5267	3.5845	2.8636	1.0954	1.0955	1.0963	2.1626	2.1706	3.8843	4.4693
C2	1.5366		1.5080	2.5211	2.2166	2.1772	2.1847	2.1816	1.0988	1.0969	2.7779	3.5115
C3	2.5267	1.5080		1.3369	1.0916	2.7912	3.4784	2.7842	2.1380	2.1379	2.1173	2.1191
C4	3.5845	2.5211	1.3369		2.0984	3.5520	4.4987	3.9977	3.2172	2.6330	1.0880	1.0863
H5	2.8636	2.2166	1.0916	2.0984		3.2078	3.8678	2.6833	2.5621	3.0961	3.0777	2.4396
H6	1.0954	2.1772	2.7912	3.5520	3.2078		1.7766	1.7722	3.0760	2.5218	3.7587	4.3684
H7	1.0955	2.1847	3.4784	4.4987	3.8678	1.7766		1.7738	2.4995	2.5166	4.6383	5.4535
H8	1.0963	2.1816	2.7842	3.9977	2.6833	1.7722	1.7738		2.5222	3.0845	4.5377	4.7164
H9	2.1626	1.0988	2.1380	3.2172	2.5621	3.0760	2.4995	2.5222		1.7647	3.5219	4.1314
H10	2.1706	1.0969	2.1379	2.6330	3.0961	2.5218	2.5166	3.0845	1.7647		2.4325	3.7169
H11	3.8843	2.7779	2.1173	1.0880	3.0777	3.7587	4.6383	4.5377	3.5219	2.4325		1.8545
H12	4.4693	3.5115	2.1191	1.0863	2.4396	4.3684	5.4535	4.7164	4.1314	3.7169	1.8545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.171	C1	C2	H9	109.159
C1	C2	H10	109.894	C2	C1	H6	110.503
C2	C1	H7	111.093	C2	C1	H8	110.799
C2	C3	C4	124.688	C2	C3	H5	116.089
C3	C2	H9	109.197	C3	C2	H10	109.304
C3	C4	H11	121.308	C3	C4	H12	121.636
C4	C3	H5	119.216	H6	C1	H7	108.365
H6	C1	H8	107.917	H7	C1	H8	108.053
H9	C2	H10	106.975	H11	C4	H12	117.056

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

using model chemistry: CCD/6-311G**

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: CCD/6-311G**

States and conformations

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