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	hartrees
Energy at 0K	-157.145341
Energy at 298.15K	-157.153330
HF Energy	-156.897389
Nuclear repulsion energy	117.495875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3103	14.98
2	A	3155	3027	3.42
3	A	3139	3012	26.94
4	A	3122	2995	30.42
5	A	3115	2989	31.69
6	A	3076	2951	7.87
7	A	3050	2926	29.14
8	A	3035	2911	23.30
9	A	1706	1637	13.21
10	A	1522	1460	5.63
11	A	1514	1453	6.07
12	A	1498	1437	3.74
13	A	1469	1409	1.85
14	A	1420	1362	1.94
15	A	1356	1301	2.51
16	A	1327	1273	0.80
17	A	1303	1250	0.19
18	A	1210	1161	0.33
19	A	1105	1060	4.21
20	A	1043	1000	7.53
21	A	1031	989	6.78
22	A	994	954	1.79
23	A	952	913	43.41
24	A	868	833	2.00
25	A	801	769	2.82
26	A	659	633	10.45
27	A	434	417	0.75
28	A	319	306	0.57
29	A	232	222	0.04
30	A	109	104	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.717	-0.248	-0.293
C2	0.538	0.522	0.304
C3	-0.716	-0.293	0.340
C4	-1.851	0.016	-0.278
H5	-0.667	-1.213	0.914
H6	1.514	-0.526	-1.325
H7	2.625	0.352	-0.273
H8	1.908	-1.163	0.267
H9	0.795	0.828	1.322
H10	0.361	1.435	-0.265
H11	-1.943	0.922	-0.862
H12	-2.720	-0.621	-0.220

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5296	2.5143	3.5772	2.8407	1.0887	1.0888	1.0896	2.1479	2.1617	3.8846	4.4530
C2	1.5296		1.4960	2.5098	2.1986	2.1695	2.1729	2.1725	1.0927	1.0906	2.7708	3.4921
C3	2.5143	1.4960		1.3287	1.0851	2.7929	3.4581	2.7656	2.1218	2.1245	2.1047	2.1065
C4	3.5772	2.5098	1.3287		2.0816	3.5648	4.4885	3.9770	3.1961	2.6273	1.0816	1.0798
H5	2.8407	2.1986	1.0851	2.0816		3.2002	3.8338	2.6557	2.5434	3.0757	3.0565	2.4186
H6	1.0887	2.1695	2.7929	3.5648	3.2002		1.7645	1.7601	3.0587	2.5098	3.7763	4.3764
H7	1.0888	2.1729	3.4581	4.4885	3.8338	1.7645		1.7610	2.4743	2.5106	4.6418	5.4335
H8	1.0896	2.1725	2.7656	3.9770	2.6557	1.7601	1.7610		2.5132	3.0707	4.5230	4.6850
H9	2.1479	1.0927	2.1218	3.1961	2.5434	3.0587	2.4743	2.5132		1.7534	3.5037	4.1024
H10	2.1617	1.0906	2.1245	2.6273	3.0757	2.5098	2.5106	3.0707	1.7534		2.4350	3.7043
H11	3.8846	2.7708	2.1047	1.0816	3.0565	3.7763	4.6418	4.5230	3.5037	2.4350		1.8432
H12	4.4530	3.4921	2.1065	1.0798	2.4186	4.3764	5.4335	4.6850	4.1024	3.7043	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.395	C1	C2	H9	108.840
C1	C2	H10	110.050	C2	C1	H6	110.781
C2	C1	H7	111.042	C2	C1	H8	110.963
C2	C3	C4	125.266	C2	C3	H5	115.908
C3	C2	H9	109.098	C3	C2	H10	109.439
C3	C4	H11	121.321	C3	C4	H12	121.649
C4	C3	H5	118.821	H6	C1	H7	108.253
H6	C1	H8	107.802	H7	C1	H8	107.870
H9	C2	H10	106.857	H11	C4	H12	117.030

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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