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	hartrees
Energy at 0K	-157.239948
Energy at 298.15K	-157.247887
HF Energy	-157.239948
Nuclear repulsion energy	116.705261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3108	19.93
2	A	3144	3027	4.72
3	A	3128	3012	33.85
4	A	3110	2994	35.43
5	A	3103	2987	38.61
6	A	3062	2948	10.35
7	A	3035	2921	35.61
8	A	3014	2902	29.09
9	A	1710	1646	14.15
10	A	1511	1454	6.73
11	A	1503	1447	7.55
12	A	1488	1433	3.93
13	A	1458	1404	1.49
14	A	1414	1362	2.38
15	A	1346	1296	3.43
16	A	1319	1270	1.26
17	A	1288	1240	0.15
18	A	1200	1155	0.31
19	A	1093	1053	4.67
20	A	1030	992	8.55
21	A	1020	982	7.84
22	A	989	952	2.34
23	A	940	904	51.97
24	A	859	827	1.89
25	A	797	767	3.23
26	A	650	626	12.01
27	A	433	416	0.67
28	A	316	304	0.62
29	A	232	223	0.04
30	A	109	105	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.735	-0.241	-0.293
C2	0.540	0.517	0.309
C3	-0.722	-0.303	0.331
C4	-1.868	0.022	-0.275
H5	-0.669	-1.240	0.888
H6	1.543	-0.512	-1.337
H7	2.644	0.369	-0.261
H8	1.935	-1.167	0.259
H9	0.792	0.813	1.338
H10	0.365	1.445	-0.250
H11	-1.971	0.944	-0.844
H12	-2.744	-0.620	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5389	2.5363	3.6134	2.8590	1.0952	1.0954	1.0962	2.1591	2.1733	3.9296	4.4953
C2	1.5389		1.5049	2.5270	2.2101	2.1851	2.1853	2.1880	1.0997	1.0969	2.7951	3.5149
C3	2.5363	1.5049		1.3366	1.0919	2.8205	3.4833	2.7957	2.1337	2.1384	2.1196	2.1196
C4	3.6134	2.5270	1.3366		2.0939	3.6120	4.5257	4.0210	3.2106	2.6484	1.0882	1.0863
H5	2.8590	2.2101	1.0919	2.0939		3.2206	3.8584	2.6804	2.5602	3.0940	3.0763	2.4335
H6	1.0952	2.1851	2.8205	3.6120	3.2206		1.7738	1.7695	3.0777	2.5292	3.8346	4.4300
H7	1.0954	2.1853	3.4833	4.5257	3.8584	1.7738		1.7700	2.4864	2.5199	4.6864	5.4776
H8	1.0962	2.1880	2.7957	4.0210	2.6804	1.7695	1.7700		2.5280	3.0897	4.5749	4.7355
H9	2.1591	1.0997	2.1337	3.2106	2.5602	3.0777	2.4864	2.5280		1.7612	3.5229	4.1219
H10	2.1733	1.0969	2.1384	2.6484	3.0940	2.5292	2.5199	3.0897	1.7612		2.4614	3.7317
H11	3.9296	2.7951	2.1196	1.0882	3.0763	3.8346	4.6864	4.5749	3.5229	2.4614		1.8515
H12	4.4953	3.5149	2.1196	1.0863	2.4335	4.4300	5.4776	4.7355	4.1219	3.7317	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.863	C1	C2	H9	108.676
C1	C2	H10	109.943	C2	C1	H6	110.979
C2	C1	H7	110.984	C2	C1	H8	111.151
C2	C3	C4	125.467	C2	C3	H5	115.745
C3	C2	H9	109.013	C3	C2	H10	109.545
C3	C4	H11	121.544	C3	C4	H12	121.704
C4	C3	H5	118.785	H6	C1	H7	108.144
H6	C1	H8	107.703	H7	C1	H8	107.734
H9	C2	H10	106.598	H11	C4	H12	116.752

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.522
2	C	-0.272
3	C	0.091
4	C	-0.406
5	H	0.121
6	H	0.154
7	H	0.145
8	H	0.146
9	H	0.148
10	H	0.137
11	H	0.126
12	H	0.132

	x	y	z	Total
	0.416	0.066	0.107	0.434
CHELPG
AIM
ESP

	x	y	z
x	9.424	-0.221	0.755
y	-0.221	6.508	-0.271
z	0.755	-0.271	6.414

<r²>	104.008
(<r²>)^1/2	10.198

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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