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	hartrees
Energy at 0K	-157.284427
Energy at 298.15K	-157.292398
HF Energy	-157.284427
Nuclear repulsion energy	117.245111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3101	18.60
2	A	3128	3023	5.14
3	A	3113	3009	31.08
4	A	3093	2990	34.26
5	A	3087	2983	36.10
6	A	3048	2946	8.54
7	A	3026	2925	31.17
8	A	3005	2904	25.54
9	A	1709	1652	12.64
10	A	1508	1458	5.49
11	A	1499	1449	5.92
12	A	1484	1435	3.68
13	A	1460	1411	1.91
14	A	1411	1364	1.64
15	A	1348	1303	2.28
16	A	1325	1281	1.12
17	A	1292	1249	0.11
18	A	1202	1162	0.30
19	A	1096	1060	3.83
20	A	1037	1002	9.77
21	A	1020	985	2.24
22	A	992	959	1.97
23	A	951	919	43.54
24	A	858	829	2.25
25	A	799	772	3.00
26	A	656	634	9.84
27	A	434	420	0.80
28	A	317	306	0.52
29	A	231	223	0.03
30	A	108	105	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.725	-0.246	-0.292
C2	0.538	0.520	0.306
C3	-0.722	-0.294	0.337
C4	-1.855	0.017	-0.278
H5	-0.672	-1.218	0.909
H6	1.529	-0.521	-1.329
H7	2.633	0.359	-0.267
H8	1.922	-1.164	0.264
H9	0.793	0.821	1.327
H10	0.364	1.439	-0.258
H11	-1.953	0.925	-0.862
H12	-2.728	-0.620	-0.219

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5340	2.5268	3.5902	2.8514	1.0907	1.0909	1.0917	2.1516	2.1659	3.9018	4.4695
C2	1.5340		1.4999	2.5139	2.2010	2.1767	2.1780	2.1802	1.0951	1.0922	2.7805	3.4984
C3	2.5268	1.4999		1.3265	1.0874	2.8091	3.4705	2.7840	2.1259	2.1300	2.1071	2.1073
C4	3.5902	2.5139	1.3265		2.0820	3.5845	4.5012	3.9947	3.1991	2.6358	1.0839	1.0820
H5	2.8514	2.2010	1.0874	2.0820		3.2147	3.8454	2.6728	2.5449	3.0809	3.0610	2.4209
H6	1.0907	2.1767	2.8091	3.5845	3.2147		1.7665	1.7623	3.0658	2.5189	3.7991	4.4004
H7	1.0909	2.1780	3.4705	4.5012	3.8454	1.7665		1.7628	2.4782	2.5126	4.6588	5.4497
H8	1.0917	2.1802	2.7840	3.9947	2.6728	1.7623	1.7628		2.5194	3.0782	4.5440	4.7067
H9	2.1516	1.0951	2.1259	3.1991	2.5449	3.0658	2.4782	2.5194		1.7545	3.5131	4.1066
H10	2.1659	1.0922	2.1300	2.6358	3.0809	2.5189	2.5126	3.0782	1.7545		2.4490	3.7149
H11	3.9018	2.7805	2.1071	1.0839	3.0610	3.7991	4.6588	4.5440	3.5131	2.4490		1.8437
H12	4.4695	3.4984	2.1073	1.0820	2.4209	4.4004	5.4497	4.7067	4.1066	3.7149	1.8437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.780	C1	C2	H9	108.698
C1	C2	H10	109.980	C2	C1	H6	110.930
C2	C1	H7	111.019	C2	C1	H8	111.151
C2	C3	C4	125.482	C2	C3	H5	115.650
C3	C2	H9	109.013	C3	C2	H10	109.510
C3	C4	H11	121.563	C3	C4	H12	121.739
C4	C3	H5	118.865	H6	C1	H7	108.139
H6	C1	H8	107.711	H7	C1	H8	107.745
H9	C2	H10	106.664	H11	C4	H12	116.698

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.289
2	C	-0.136
3	C	-0.068
4	C	-0.288
5	H	0.107
6	H	0.097
7	H	0.096
8	H	0.091
9	H	0.092
10	H	0.084
11	H	0.105
12	H	0.109

	x	y	z	Total
	0.373	0.051	0.108	0.392
CHELPG
AIM
ESP

	x	y	z
x	9.396	-0.101	0.786
y	-0.101	6.480	-0.439
z	0.786	-0.439	6.179

<r²>	102.981
(<r²>)^1/2	10.148

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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