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	hartrees
Energy at 0K	-157.030093
Energy at 298.15K	-157.037935
HF Energy	-157.030093
Nuclear repulsion energy	116.565128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3120	19.82
2	A	3063	3035	5.33
3	A	3047	3019	46.91
4	A	3045	3017	30.94
5	A	3037	3010	22.02
6	A	2991	2964	9.45
7	A	2967	2940	32.49
8	A	2944	2917	26.33
9	A	1662	1647	11.93
10	A	1458	1445	6.25
11	A	1448	1435	7.65
12	A	1430	1417	4.60
13	A	1402	1389	2.11
14	A	1357	1344	2.62
15	A	1295	1284	1.21
16	A	1273	1261	1.36
17	A	1247	1236	0.07
18	A	1160	1150	0.36
19	A	1056	1046	3.24
20	A	1010	1001	2.60
21	A	993	984	13.08
22	A	954	946	3.42
23	A	896	888	41.67
24	A	841	833	2.62
25	A	772	765	3.64
26	A	635	630	10.85
27	A	421	417	0.76
28	A	305	302	0.56
29	A	227	225	0.03
30	A	106	105	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.729	-0.245	-0.297
C2	0.541	0.520	0.311
C3	-0.721	-0.296	0.341
C4	-1.863	0.019	-0.281
H5	-0.670	-1.231	0.916
H6	1.524	-0.520	-1.343
H7	2.646	0.363	-0.276
H8	1.931	-1.175	0.258
H9	0.802	0.819	1.343
H10	0.363	1.452	-0.251
H11	-1.958	0.937	-0.868
H12	-2.745	-0.624	-0.225

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5385	2.5325	3.6020	2.8637	1.1007	1.1009	1.1018	2.1643	2.1792	3.9137	4.4905
C2	1.5385		1.5032	2.5262	2.2130	2.1878	2.1914	2.1926	1.1060	1.1030	2.7944	3.5203
C3	2.5325	1.5032		1.3381	1.0985	2.8163	3.4865	2.7951	2.1374	2.1407	2.1246	2.1270
C4	3.6020	2.5262	1.3381		2.1018	3.5912	4.5228	4.0138	3.2222	2.6481	1.0945	1.0923
H5	2.8637	2.2130	1.0985	2.1018		3.2294	3.8679	2.6836	2.5598	3.1029	3.0892	2.4446
H6	1.1007	2.1878	2.8163	3.5912	3.2294		1.7827	1.7776	3.0877	2.5361	3.8048	4.4147
H7	1.1009	2.1914	3.4865	4.5228	3.8679	1.7827		1.7785	2.4962	2.5299	4.6775	5.4811
H8	1.1018	2.1926	2.7951	4.0138	2.6836	1.7776	1.7785		2.5355	3.1015	4.5665	4.7329
H9	2.1643	1.1060	2.1374	3.2222	2.5598	3.0877	2.4962	2.5355		1.7705	3.5386	4.1382
H10	2.1792	1.1030	2.1407	2.6481	3.1029	2.5361	2.5299	3.1015	1.7705		2.4561	3.7376
H11	3.9137	2.7944	2.1246	1.0945	3.0892	3.8048	4.6775	4.5665	3.5386	2.4561		1.8629
H12	4.4905	3.5203	2.1270	1.0923	2.4446	4.4147	5.4811	4.7329	4.1382	3.7376	1.8629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.728	C1	C2	H9	108.744
C1	C2	H10	110.079	C2	C1	H6	110.886
C2	C1	H7	111.164	C2	C1	H8	111.203
C2	C3	C4	125.421	C2	C3	H5	115.683
C3	C2	H9	109.058	C3	C2	H10	109.492
C3	C4	H11	121.379	C3	C4	H12	121.797
C4	C3	H5	118.890	H6	C1	H7	108.133
H6	C1	H8	107.617	H7	C1	H8	107.683
H9	C2	H10	106.543	H11	C4	H12	116.824

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.340
2	C	-0.257
3	C	-0.130
4	C	-0.216
5	H	0.100
6	H	0.127
7	H	0.121
8	H	0.119
9	H	0.135
10	H	0.122
11	H	0.105
12	H	0.112

	x	y	z	Total
	0.360	0.041	0.104	0.377
CHELPG
AIM
ESP

	x	y	z
x	9.272	-0.043	0.872
y	-0.043	6.291	-0.551
z	0.872	-0.551	5.887

<r²>	103.693
(<r²>)^1/2	10.183

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

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

States and conformations

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