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	hartrees
Energy at 0K	-156.161161
Energy at 298.15K	-156.169378
HF Energy	-156.161161
Nuclear repulsion energy	117.750111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3351	3045	20.96	65.32	0.63	0.77
2	A	3276	2977	3.31	144.60	0.16	0.28
3	A	3262	2964	31.67	23.07	0.73	0.85
4	A	3219	2925	52.58	38.23	0.73	0.85
5	A	3212	2919	59.08	61.89	0.50	0.66
6	A	3184	2893	4.40	97.19	0.66	0.80
7	A	3153	2865	31.89	199.46	0.01	0.01
8	A	3144	2856	34.68	73.59	0.28	0.44
9	A	1837	1669	16.13	75.42	0.08	0.15
10	A	1623	1475	6.08	0.69	0.75	0.86
11	A	1613	1466	5.39	5.16	0.74	0.85
12	A	1604	1457	3.49	7.78	0.74	0.85
13	A	1573	1429	2.93	13.04	0.34	0.51
14	A	1533	1393	1.76	1.41	0.18	0.31
15	A	1464	1330	5.45	2.90	0.23	0.38
16	A	1423	1293	0.68	26.66	0.25	0.40
17	A	1393	1266	0.19	9.68	0.51	0.67
18	A	1295	1177	0.39	1.30	0.70	0.82
19	A	1190	1081	6.97	6.37	0.26	0.42
20	A	1128	1025	7.03	2.03	0.53	0.70
21	A	1086	987	1.53	5.63	0.57	0.73
22	A	1066	969	61.81	5.75	0.75	0.86
23	A	1061	964	1.29	1.12	0.74	0.85
24	A	911	827	1.25	9.36	0.10	0.18
25	A	852	774	2.37	0.19	0.71	0.83
26	A	706	642	11.43	2.38	0.14	0.24
27	A	462	420	0.92	3.73	0.24	0.39
28	A	341	310	0.62	0.75	0.61	0.76
29	A	248	226	0.05	0.28	0.62	0.77
30	A	118	107	0.07	2.76	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-0.249	-0.288
C2	0.538	0.522	0.301
C3	-0.724	-0.292	0.335
C4	-1.848	0.016	-0.277
H5	-0.678	-1.204	0.909
H6	1.526	-0.531	-1.316
H7	2.622	0.352	-0.267
H8	1.914	-1.156	0.274
H9	0.786	0.828	1.314
H10	0.368	1.430	-0.268
H11	-1.945	0.912	-0.863
H12	-2.714	-0.616	-0.213

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5298	2.5225	3.5778	2.8457	1.0837	1.0839	1.0848	2.1444	2.1554	3.8879	4.4498
C2	1.5298		1.5017	2.5058	2.1975	2.1678	2.1670	2.1709	1.0869	1.0842	2.7695	3.4828
C3	2.5225	1.5017		1.3161	1.0788	2.8006	3.4599	2.7762	2.1194	2.1262	2.0923	2.0892
C4	3.5778	2.5058	1.3161		2.0645	3.5720	4.4822	3.9782	3.1820	2.6286	1.0756	1.0740
H5	2.8457	2.1975	1.0788	2.0645		3.2034	3.8335	2.6689	2.5373	3.0689	3.0373	2.3974
H6	1.0837	2.1678	2.8006	3.5720	3.2034		1.7556	1.7525	3.0512	2.5061	3.7863	4.3814
H7	1.0839	2.1670	3.4599	4.4822	3.8335	1.7556		1.7522	2.4689	2.4978	4.6398	5.4230
H8	1.0848	2.1709	2.7762	3.9782	2.6689	1.7525	1.7522		2.5082	3.0610	4.5238	4.6842
H9	2.1444	1.0869	2.1194	3.1820	2.5373	3.0512	2.4689	2.5082		1.7432	3.4934	4.0821
H10	2.1554	1.0842	2.1262	2.6286	3.0689	2.5061	2.4978	3.0610	1.7432		2.4442	3.6996
H11	3.8879	2.7695	2.0923	1.0756	3.0373	3.7863	4.6398	4.5238	3.4934	2.4442		1.8302
H12	4.4498	3.4828	2.0892	1.0740	2.3974	4.3814	5.4230	4.6842	4.0821	3.6996	1.8302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.627	C1	C2	H9	108.889
C1	C2	H10	109.916	C2	C1	H6	110.933
C2	C1	H7	110.855	C2	C1	H8	111.114
C2	C3	C4	125.435	C2	C3	H5	115.799
C3	C2	H9	108.860	C3	C2	H10	109.558
C3	C4	H11	121.720	C3	C4	H12	121.549
C4	C3	H5	118.765	H6	C1	H7	108.175
H6	C1	H8	107.831	H7	C1	H8	107.797
H9	C2	H10	106.812	H11	C4	H12	116.731

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

using model chemistry: HF/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.490
2	C	-0.159
3	C	0.175
4	C	-0.503
5	H	0.109
6	H	0.137
7	H	0.120
8	H	0.136
9	H	0.125
10	H	0.101
11	H	0.116
12	H	0.133

	x	y	z	Total
	0.403	0.063	0.100	0.420
CHELPG
AIM
ESP

	x	y	z
x	9.237	-0.255	0.686
y	-0.255	6.478	-0.181
z	0.686	-0.181	6.507

<r²>	102.365
(<r²>)^1/2	10.118

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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