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	hartrees
Energy at 0K	-157.085495
Energy at 298.15K	-157.093407
HF Energy	-157.085495
Nuclear repulsion energy	116.239797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3190	36.74
2	A	3102	3102	8.09
3	A	3081	3081	68.18
4	A	3077	3077	40.67
5	A	3067	3067	34.52
6	A	3018	3018	12.19
7	A	2985	2985	41.76
8	A	2960	2960	41.30
9	A	1686	1686	9.15
10	A	1525	1525	5.52
11	A	1517	1517	6.46
12	A	1503	1503	3.40
13	A	1469	1469	1.13
14	A	1425	1425	1.61
15	A	1349	1349	2.53
16	A	1329	1329	0.84
17	A	1293	1293	0.04
18	A	1206	1206	0.07
19	A	1098	1098	3.20
20	A	1023	1023	8.98
21	A	1012	1012	6.33
22	A	998	998	2.90
23	A	933	933	50.37
24	A	854	854	1.95
25	A	808	808	3.96
26	A	648	648	9.97
27	A	435	435	0.74
28	A	319	319	0.62
29	A	226	226	0.02
30	A	96	96	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.731	-0.257	-0.298
C2	0.544	0.533	0.305
C3	-0.724	-0.288	0.357
C4	-1.867	0.011	-0.286
H5	-0.669	-1.203	0.959
H6	1.513	-0.551	-1.335
H7	2.650	0.348	-0.295
H8	1.927	-1.174	0.279
H9	0.815	0.856	1.326
H10	0.369	1.449	-0.282
H11	-1.959	0.910	-0.899
H12	-2.750	-0.626	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5481	2.5411	3.6081	2.8693	1.0997	1.1000	1.1011	2.1715	2.1830	3.9166	4.4969
C2	1.5481		1.5110	2.5363	2.2156	2.1914	2.1974	2.1971	1.1053	1.1019	2.8027	3.5311
C3	2.5411	1.5110		1.3450	1.0962	2.8169	3.4945	2.7961	2.1492	2.1490	2.1302	2.1341
C4	3.6081	2.5363	1.3450		2.1112	3.5832	4.5292	4.0144	3.2418	2.6582	1.0922	1.0904
H5	2.8693	2.2156	1.0962	2.1112		3.2316	3.8715	2.6833	2.5649	3.1057	3.0949	2.4616
H6	1.0997	2.1914	2.8169	3.5832	3.2316		1.7840	1.7783	3.0900	2.5332	3.7919	4.4061
H7	1.1000	2.1974	3.4945	4.5292	3.8715	1.7840		1.7805	2.5000	2.5325	4.6818	5.4872
H8	1.1011	2.1971	2.7961	4.0144	2.6833	1.7783	1.7805		2.5411	3.1020	4.5640	4.7354
H9	2.1715	1.1053	2.1492	3.2418	2.5649	3.0900	2.5000	2.5411		1.7709	3.5569	4.1603
H10	2.1830	1.1019	2.1490	2.6582	3.1057	2.5332	2.5325	3.1020	1.7709		2.4676	3.7461
H11	3.9166	2.8027	2.1302	1.0922	3.0949	3.7919	4.6818	4.5640	3.5569	2.4676		1.8552
H12	4.4969	3.5311	2.1341	1.0904	2.4616	4.4061	5.4872	4.7354	4.1603	3.7461	1.8552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.329	C1	C2	H9	108.704
C1	C2	H10	109.783	C2	C1	H6	110.574
C2	C1	H7	111.025	C2	C1	H8	110.940
C2	C3	C4	125.159	C2	C3	H5	115.456
C3	C2	H9	109.486	C3	C2	H10	109.669
C3	C4	H11	121.519	C3	C4	H12	122.057
C4	C3	H5	119.373	H6	C1	H7	108.394
H6	C1	H8	107.810	H7	C1	H8	107.981
H9	C2	H10	106.705	H11	C4	H12	116.423

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

using model chemistry: B97D3/6-31G

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	-0.420
2	C	-0.310
3	C	-0.045
4	C	-0.313
5	H	0.122
6	H	0.148
7	H	0.140
8	H	0.140
9	H	0.145
10	H	0.139
11	H	0.126
12	H	0.129

	x	y	z
x	8.360	0.077	1.037
y	0.077	5.531	-0.734
z	1.037	-0.734	5.126

<r²>	103.760
(<r²>)^1/2	10.186

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

using model chemistry: B97D3/6-31G

States and conformations

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